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' | 3772 | 3627 | 44 | A' | 3583 | |||
2 | A' | 3177 | 3055 | 4 | A' | 3051 | |||
3 | A' | 3061 | 2943 | -1 | A' | 2944 | |||
4 | A' | 1841 | 1771 | -17 | A' | 1788 | |||
5 | A' | 1464 | 1407 | -23 | A' | 1430 | |||
6 | A' | 1407 | 1353 | -29 | A' | 1382 | |||
7 | A' | 1342 | 1290 | 26 | A' | 1264 | |||
8 | A' | 1210 | 1163 | -19 | A' | 1182 | |||
9 | A' | 996 | 958 | -31 | A' | 989 | |||
10 | A' | 871 | 837 | -10 | A' | 847 | |||
11 | A' | 587 | 564 | -93 | A' | 657 | |||
12 | A' | 421 | 405 | A' | questionable (581 listed) | ||||
13 | A" | 3127 | 3006 | 10 | A" | 2996 | |||
14 | A" | 1469 | 1413 | -17 | A" | 1430 | |||
15 | A" | 1063 | 1022 | -26 | A" | 1048 | |||
16 | A" | 674 | 648 | 6 | A" | 642 | |||
17 | A" | 548 | 527 | -7 | A" | 534 | |||
18 | A" | 74 | 71 | -22 | 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.