Molecular structure of 1,2,4-triazole |
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Authors: | Joseph F. Chiang K.C. Lu |
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Affiliation: | Department of Chemistry, State University of New York at Oneonta, Oneonta, New York 13820 U.S.A. |
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Abstract: | The molecular structure of 1,2,4-triazole has been determined by gas phase electron diffraction. The intemuclear distances and bond angles were obtained by applying a least-squares analysis to the experimental intensity. The bond distances (rg) and bond angles were N1-N2 = 1.380 ± 0.010 Å, N2C3 = 1.329 ± 0.009 Å, C3-N4 = 1.348 ± 0.009 Å, N1-C5 = 1.377 ± 0.004 Å, N4C5 = 1.305 Å (calculated value). N-H = 0.990 Å, C-H = 1.054 Å, ∠N1N2C3 = 102.7± 0.5°, ∠N2C3N4 = 113.8 ± 1.3°, ∠N2N1C5 = 108.9 ± 0.8°, ∠H1N1N2 = 110.9°, ∠H2C3N4 = 119.2°, ∠H3C5N1 = 131.0°, ∠C3N4C5 = 105.7° (calculated value) and ∠N4C5N1 = 108.7° (calculated value). |
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