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' | 3756 | 3621 | 38 | A' | 3583 | |||
2 | A' | 3181 | 3067 | 16 | A' | 3051 | |||
3 | A' | 3064 | 2954 | 10 | A' | 2944 | |||
4 | A' | 1822 | 1756 | -32 | A' | 1788 | |||
5 | A' | 1476 | 1423 | -7 | A' | 1430 | |||
6 | A' | 1413 | 1363 | -19 | A' | 1382 | |||
7 | A' | 1336 | 1288 | 24 | A' | 1264 | |||
8 | A' | 1206 | 1163 | -19 | A' | 1182 | |||
9 | A' | 1002 | 966 | -23 | A' | 989 | |||
10 | A' | 863 | 832 | -15 | A' | 847 | |||
11 | A' | 581 | 560 | -97 | A' | 657 | |||
12 | A' | 422 | 407 | A' | questionable (581 listed) | ||||
13 | A" | 3129 | 3017 | 21 | A" | 2996 | |||
14 | A" | 1482 | 1429 | -1 | A" | 1430 | |||
15 | A" | 1067 | 1029 | -19 | A" | 1048 | |||
16 | A" | 668 | 644 | 2 | A" | 642 | |||
17 | A" | 545 | 526 | -8 | A" | 534 | |||
18 | A" | 68 | 66 | -27 | 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.