Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Comparisons > Vibrations > Vibrations |
Calculated |   | Experimental | |||||||
---|---|---|---|---|---|---|---|---|---|
Mode Number | Symmetry | Frequency | Scaled Frequency |
Harm. diff |
Fund. diff |
Symmetry | Harmonic Frequency |
Fundamental Frequency |
Comment |
1 | A' | 3803 | 3643 | 60 | A' | 3583 | |||
2 | A' | 3216 | 3080 | 29 | A' | 3051 | |||
3 | A' | 3087 | 2957 | 13 | A' | 2944 | |||
4 | A' | 1851 | 1773 | -15 | A' | 1788 | |||
5 | A' | 1442 | 1382 | -48 | A' | 1430 | |||
6 | A' | 1405 | 1346 | -36 | A' | 1382 | |||
7 | A' | 1332 | 1275 | 11 | A' | 1264 | |||
8 | A' | 1222 | 1170 | -12 | A' | 1182 | |||
9 | A' | 992 | 950 | -39 | A' | 989 | |||
10 | A' | 883 | 845 | -2 | A' | 847 | |||
11 | A' | 584 | 559 | -98 | A' | 657 | |||
12 | A' | 417 | 399 | A' | questionable (581 listed) | ||||
13 | A" | 3165 | 3032 | 36 | A" | 2996 | |||
14 | A" | 1449 | 1388 | -42 | A" | 1430 | |||
15 | A" | 1051 | 1007 | -41 | A" | 1048 | |||
16 | A" | 673 | 645 | 3 | A" | 642 | |||
17 | A" | 553 | 530 | -4 | A" | 534 | |||
18 | A" | 74 | 70 | -23 | A" | 93 |
See section Calculated; Vibrations; Scale Factors; Set scaling factors to change the scale factors used here.
See section Calculated; Vibrations; Scale Factors; Calculate a scale factor to determine the least squares best scaling factor.
See section Calculated; Vibrations; Scale Factors; Scale factor uncertainty for information on where the above scaling factor is from.