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' | 3768 | 3635 | 52 | A' | 3583 | |||
2 | A' | 3193 | 3080 | 29 | A' | 3051 | |||
3 | A' | 3064 | 2956 | 12 | A' | 2944 | |||
4 | A' | 1826 | 1762 | -26 | A' | 1788 | |||
5 | A' | 1439 | 1388 | -42 | A' | 1430 | |||
6 | A' | 1396 | 1346 | -36 | A' | 1382 | |||
7 | A' | 1327 | 1280 | 16 | A' | 1264 | |||
8 | A' | 1213 | 1170 | -12 | A' | 1182 | |||
9 | A' | 988 | 954 | -35 | A' | 989 | |||
10 | A' | 873 | 842 | -5 | A' | 847 | |||
11 | A' | 582 | 562 | -95 | A' | 657 | |||
12 | A' | 419 | 404 | A' | questionable (581 listed) | ||||
13 | A" | 3141 | 3029 | 33 | A" | 2996 | |||
14 | A" | 1445 | 1394 | -36 | A" | 1430 | |||
15 | A" | 1048 | 1011 | -37 | A" | 1048 | |||
16 | A" | 669 | 645 | 3 | A" | 642 | |||
17 | A" | 552 | 533 | -1 | A" | 534 | |||
18 | A" | 66 | 64 | -29 | 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.