Vibrational frequencies and structural determination of aluminum tetrahydroborate

The normal mode frequencies and corresponding vibrational assignments of aluminum tetrahydroborate in D3 symmetry are examined theoretically using the 98 set of quantum chemistry codes. All normal modes were successfully assigned to one of seven types of motion (B-H stretch, Al-B stretch, B-Al-B bend, H-B-H bend, BH4 wag, BH4 rock, and BH4 twist) predicted by a group theoretical analysis. By comparing the vibrational frequencies with infrared and Raman spectra available in the literature, a set of scaling factors is derived. Theoretical infrared intensities and Raman activities are reported.     

Vibrational frequencies and structural determination of Ge4O4

The vibrational frequencies and corresponding normal mode assignments of the germanium monoxide tetramer (Ge4O4) in Td symmetry are examined theoretically using the Gaussian03 set of quantum chemistry codes and compared against available experimental data. All normal modes were successfully assigned to one of two types of motion predicted by a group theoretical analysis (Ge-O stretch and Ge-O-Ge bend) utilizing the Td symmetry of the molecule. The molecule possesses a cubane-like structure.     

Vibrational frequencies and structural determination of digermyl ether

The normal mode frequencies and corresponding vibrational assignments of digermyl ether in C(2v) symmetry are examined theoretically using the Gaussian 98 set of quantum chemistry codes. All normal modes were successfully assigned to one of six types of motion (Ge-H stretch, Ge-O stretch, Ge-O-Ge bend, H-Ge-H bend, GeH(3) wag, and GeH(3) twist) predicted by a group theoretical analysis. By comparing the vibrational frequencies with IR and Raman spectra available in the literature, a set of scaling factors is derived. Predicted infrared and Raman intensities are reported.     

Vibrational frequencies and structural determination of trichloroboroxine

The normal mode frequencies and corresponding vibrational assignments of trichloroboroxine (B3O3Cl3) in D3h symmetry are examined theoretically using the Gaussian 98 set of quantum chemistry codes. All normal modes were successfully assigned to one of five types of motion (B-Cl stretch, B-O stretch, B-Cl bend, O-B-O bend, and B(OOCl) umbrella motion) predicted by a group theoretical analysis. By comparing the vibrational frequencies with IR and Raman spectra available in the literature, a set of scaling factors is derived. Molecular orbitals and bonding are examined.     

Vibrational frequencies and structural determinations of tetraisocyanatosilane

The normal mode frequencies and corresponding vibrational assignments of Si(NCO)(4) are examined theoretically using the GAUSSIAN 98 set of quantum chemistry codes. Each of the vibrational modes was assigned to one of six types of motion predicted by a group theoretical analysis (Si-N stretch, N-C-O symmetric stretch, N-C-O asymmetric stretch, N-C-O bend, Si-N-C bend, and N-Si-N bend) utilizing the T(d) symmetry of the molecule. Uniform scaling factors were derived for each type of motion. Predicted infrared and Raman intensities are reported.     

Vibrational frequencies and structural determinations of tetrachlorobutatriene

The normal mode frequencies and corresponding vibrational assignments of tetrachlorobutatriene in D2h symmetry are examined theoretically using the Gaussian 98 set of quantum chemistry codes. All normal modes were successfully assigned to one of the six types of motion (C=C stretch, CCl2 scissors, CCl2 twist, CCl2 wag, CCl2 rock, and C=C=C bend) predicted by a group theoretical analysis. By comparing the vibrational frequencies with IR and Raman spectra available in the literature, a set of scaling factors is derived.     

Vibrational frequencies and structure of B4Cl4: an ab intio quantum chemical study

The normal mode frequencies and corresponding vibrational assignments of B4Cl4 are examined theoretically using the Gaussian 98 set of quantum chemistry codes. All normal modes were successfully assigned to one of three types of motion predicted by a group theoretical analysis (B-B stretch, B-Cl stretch, B-Cl bend) utilizing the Td symmetry of the molecule. The vibrational modes of the naturally isotopically substituted (1-(10)B, 2-(10)B, 3-(10)B and 4-(10)B) forms of B4Cl4 were also calculated and compared against experimental data. A complex pattern of frequency shifts and splittings is revealed.     

Vibrational frequencies and structural determination of 1,1-difluoro-1,2-propadiene

The normal mode frequencies and corresponding vibrational assignments of 1,1-difluoro-1,2-propadiene in C_2v symmetry are examined theoretically using the 98 set of quantum chemistry codes. All normal modes were successfully assigned to one of 11 types of motion (C=C stretch, C–H stretch, C–F stretch, CH₂ scissors, CF₂ scissors, CH₂ wag, CF₂ wag, CH₂ rock, CF₂ rock, CF₂ twist, and C=C=C bend) predicted by a group theoretical analysis. Comparing the vibrational frequencies with IR and Raman spectra available in the literature, a set of scaling factors is derived. Predicted infrared intensities and Raman activities are reported. Predicted normal mode frequencies of 1,1-difluoro-1,2-propadiene-d₂ are reported.     

Vibrational frequencies and structural determination of dicyanodifluorosulfur

The normal mode frequencies and corresponding vibrational assignments of dicyanodifluorosulfur are examined theoretically using the Gaussian03 set of quantum chemistry codes. Each of the vibrational modes was assigned to one of six types of motion predicted by a group theoretical analysis (CN stretch, SC stretch, SF stretch, FSC bend, SCN bend, and CSC bend) utilizing the C(2v) symmetry of the molecule. A set of uniform scaling factors was derived for each type of motion. Predicted infrared and Raman intensities are reported.     

Vibrational frequencies and structural determinations of 1,5-dicarba-closo-pentaborane(5)

The normal mode frequencies and corresponding vibrational assignments of 1,5-dicarba-closo-pentaborane(5) are examined theoretically using the GAUSSIAN 98 set of quantum chemistry codes. All normal modes were successfully assigned to one of six types of motion predicted by a group theoretical analysis (C-H stretch, B-H stretch, B-B stretch, B-C stretch, C-H wag, and B-H wag) utilizing the D(3h) symmetry of the molecule. By comparing the vibrational frequencies with IR and Raman spectra available in the literature, a set of scaling factors is derived. Theoretical IR and Raman intensities are reported.     

Vibrational frequencies and structural determination of tetraethynylstannane

The normal mode frequencies and corresponding vibrational assignments of Sn(CCH)₄ are examined theoretically using the 98 set of quantum chemistry codes. Each of the vibrational modes was assigned to one of six types of motion predicted by a group theoretical analysis (Sn–C stretch, CC stretch, C–H stretch, CC–H bend, Sn–CC bend, and C–Sn–C bend) utilizing the T_d symmetry of the molecule. A set of uniform scaling factors were derived for each type of motion. Predicted infrared and Raman intensities are reported.     

Vibrational frequencies and structural determination of Al(8)S(12)

The normal mode frequencies and corresponding vibrational assignments of Al(8)S(12) in T(h) symmetry are examined theoretically using the Gaussian98 set of quantum chemistry codes. All normal modes were successfully assigned to one of four types of motion (Al-S stretch, Al-S-Al bend, S-Al-S bend, and Al-S-Al wag) predicted by a group theoretical analysis. Normal mode frequencies are predicted and calculated infrared intensities and Raman activities are presented. The thermodynamics of the reaction 2Al(4)S(6)-->Al(8)S(12) are examined.     

Vibrational frequencies and structural determination of 1,3-dichloro-1,3-diazetidine-2,4-dione

The normal mode frequencies and corresponding vibrational assignments of 1,3-dichloro-1,3-diazetidine-2,4-dione are examined theoretically using the Gaussian 98 set of quantum chemistry codes. Each of the vibrational modes was assigned to one of six types of motion predicted by a group theoretical analysis (C=O stretch, N-C stretch, N-Cl stretch, N-C-N bend, N-Cl bend, and C=O bend) utilizing the C2h symmetry of the molecule. Uniform scaling factors was derived for each type of motion. Predicted infrared and Raman intensities are reported.     

Vibrational frequencies and structural determination of tetraiododiphosphine

The normal mode frequencies and corresponding vibrational assignments of of tetraiododiphosphine in C2h symmetry are examined theoretically using the Gaussian 98 set of quantum chemistry codes. All normal modes were successfully assigned to one of six types of motion (P-I stretch, P-P stretch, PI2 scissors, PI2 twist, PI2 wag, and PI2 rock) predicted by a group theoretical analysis. Computed vibrational frequencies are with IR and Raman spectra available in the literature, and uniform scaling factors are derived. Theoretical IR and Raman intensities are reported.     

Vibrational frequencies and structural determination of diethynyldimethylsilane

The normal mode frequencies and corresponding vibrational assignments of diethynyldimethylsilane are examined theoretically using the Gaussian 98 set of quantum chemistry codes. Each of the vibrational modes was assigned to one of nine types of motion predicted by a group theoretical analysis (Si-C stretch, C[triple bond]C stretch, C-H stretch, C[triple bond]C-H bend, Si-C[triple bond]C bend, C-Si-C bend, H-C-H bend, CH3 wag, and CH3 twist) utilizing the C3v symmetry of the molecule. A set of uniform scaling factors was derived for each type of motion. Predicted infrared and Raman intensities are reported.     

Vibrational frequencies and structural determination of triethynylmethylsilane

The normal mode frequencies and corresponding vibrational assignments of Triethynylmethylsilane (CH3Si(CCH)3) are examined theoretically using the Gaussian98 set of quantum chemistry codes. Each of the vibrational modes was assigned to one of nine types of motion predicted by a group theoretical analysis (Si-C stretch, C triple bond C stretch, C-H stretch, C triple bond C-H bend, Si-C triple bond C bend, C-Si-C bend, H-C-H bend, CH3 wag, and CH3 twist) utilizing the C3v symmetry of the molecule. A set of uniform scaling factors was derived for each type of motion. Predicted infrared and Raman intensities are reported.     

Vibrational frequencies and structural determination of triethynylmethylgermane

The normal mode frequencies and corresponding vibrational assignments of triethynylmethylgermane are examined theoretically using the Gaussian98 set of quantum chemistry codes. Each of the vibrational modes was assigned to one of nine types of motion predicted by a group theoretical analysis Ge-C stretch, C[triple bond]C stretch, C-H stretch, C[triple bond]C-H bend, Ge-C[triple bond]C bend, C-Ge-C bend, H-C-H bend, CH3 wag, and CH3 twist) utilizing the C3v symmetry of the molecule. Uniform scaling factors were derived for each type of motion. Predicted infrared and Raman intensities are reported.     

Vibrational frequencies and structural determination of phosphorous tricyanide

The normal mode frequencies and corresponding vibrational assignments of phosphorous tricyanide (P(CN)(3)) are examined theoretically using the Gaussian98 set of quantum chemistry codes. Each of the vibrational modes was assigned to one of four types of motion predicted by a group theoretical analysis P-C stretch, CN stretch, P-C[triple bond]C bend, and C-P-C bend) utilizing the C(3v) symmetry of the molecule. A uniform scaling factor was derived for each type of motion. Predicted infrared and Raman intensities are reported.     

Vibrational frequencies and structural determination of 1,3-difluoro-1,2-propadiene

The normal mode frequencies and corresponding vibrational assignments of 1,3-difluoro-1,2-propadiene in are examined theoretically using the GAUSSIAN 98 set of quantum chemistry codes. All normal modes were successfully assigned to one of eight types of motion (CC stretch, C–H stretch, C–F stretch, H–C–F scissors, H–C–F wag, H–C–F rock, H–C–F twist, and CCC bend) predicted by a group theoretical analysis. Comparing the vibrational frequencies with IR and Raman spectra available in the literature, a set of scaling factors are derived. Predicted infrared and Raman intensities are reported.     

Vibrational frequencies and structural determinations of tetraisocyanatogermane

The normal mode frequencies and corresponding vibrational assignments of Ge(NCO)₄ are examined theoretically using the 98 set of quantum chemistry codes. Each of the vibrational modes was assigned to one of six types of motion predicted by a group theoretical analysis (Ge–N stretch, N–C–O symmetric stretch, N–C–O asymmetric stretch, N–C–O bend, Ge–N–C bend, and N–Ge–N bend) utilizing the T_d symmetry of the molecule. Uniform scaling factors were derived for each type of motion. Predicted infrared and Raman intensities are reported.