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' | 3712 | 3537 | -46 | A' | 3583 | |||
2 | A' | 3231 | 3078 | 27 | A' | 3051 | |||
3 | A' | 3096 | 2950 | 6 | A' | 2944 | |||
4 | A' | 1797 | 1712 | -76 | A' | 1788 | |||
5 | A' | 1515 | 1443 | 13 | A' | 1430 | |||
6 | A' | 1448 | 1379 | -3 | A' | 1382 | |||
7 | A' | 1355 | 1291 | 27 | A' | 1264 | |||
8 | A' | 1229 | 1171 | -11 | A' | 1182 | |||
9 | A' | 1020 | 972 | -17 | A' | 989 | |||
10 | A' | 863 | 823 | -24 | A' | 847 | |||
11 | A' | 574 | 547 | -110 | A' | 657 | |||
12 | A' | 418 | 398 | A' | questionable (581 listed) | ||||
13 | A" | 3191 | 3040 | 44 | A" | 2996 | |||
14 | A" | 1512 | 1441 | 11 | A" | 1430 | |||
15 | A" | 1082 | 1031 | -17 | A" | 1048 | |||
16 | A" | 664 | 633 | -9 | A" | 642 | |||
17 | A" | 540 | 515 | -19 | A" | 534 | |||
18 | A" | 55 | 52 | -41 | 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.