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' | 3767 | 3636 | 53 | A' | 3583 | |||
2 | A' | 3177 | 3066 | 15 | A' | 3051 | |||
3 | A' | 3060 | 2954 | 10 | A' | 2944 | |||
4 | A' | 1830 | 1766 | -22 | A' | 1788 | |||
5 | A' | 1462 | 1411 | -19 | A' | 1430 | |||
6 | A' | 1404 | 1355 | -27 | A' | 1382 | |||
7 | A' | 1337 | 1291 | 27 | A' | 1264 | |||
8 | A' | 1206 | 1164 | -18 | A' | 1182 | |||
9 | A' | 996 | 961 | -28 | A' | 989 | |||
10 | A' | 869 | 839 | -8 | A' | 847 | |||
11 | A' | 586 | 565 | -92 | A' | 657 | |||
12 | A' | 422 | 407 | A' | questionable (581 listed) | ||||
13 | A" | 3126 | 3017 | 21 | A" | 2996 | |||
14 | A" | 1468 | 1417 | -13 | A" | 1430 | |||
15 | A" | 1062 | 1025 | -23 | A" | 1048 | |||
16 | A" | 667 | 644 | 2 | A" | 642 | |||
17 | A" | 546 | 527 | -7 | A" | 534 | |||
18 | A" | 67 | 65 | -28 | 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.