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Computational Chemistry Comparison and Benchmark DataBase Release 18 (October 2016) Standard Reference Database 101 National Institute of Standards and Technology |
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| You are here: Comparisons > Vibrations > Vibrations > 2 calculations | |
| symmetry | frequency (cm-1) | reduced mass (amu) | IR Intensity (km mol-1) | ||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| mode number | A | B | A | B | diff. | ratio | A | B | diff. | ratio | A | B | diff. | ratio | |||
| 1 | ?a | A1 | 2161 | 2543 | -381.7 | 0.850 | 1.024 | 1.011 | 0.014 | 1.014 | 48.61 | 10.79 | 4.506 | ||||
| 2 | ?a | A1 | 1962 | 1018 | 943.4 | 1.927 | 1.107 | 1.209 | 0.915 | 734.03 | 0.01 | 78088.690 | |||||
| 3 | ?a | A1 | 1544 | 967 | 576.9 | 1.597 | 1.009 | 1.035 | -0.027 | 0.974 | 265.11 | 40.97 | 6.470 | ||||
| 4 | ?a | B1 | 771 | 926 | -155.3 | 0.832 | 1.252 | 1.211 | 0.041 | 1.034 | 2.96 | 13.32 | 0.222 | ||||
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