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' | 3189 | 3077 | 32 | A' | 3045 | |||
2 | A' | 3060 | 2953 | -16 | A' | 2969 | |||
3 | A' | 3044 | 2938 | -5 | A' | 2943 | |||
4 | A' | 1838 | 1774 | 20 | A' | 1754 | |||
5 | A' | 1467 | 1416 | -38 | A' | 1454 | |||
6 | A' | 1444 | 1394 | -51 | A' | 1445 | |||
7 | A' | 1381 | 1333 | -38 | A' | 1371 | |||
8 | A' | 1240 | 1197 | -10 | A' | 1207 | |||
9 | A' | 1178 | 1137 | -29 | A' | 1166 | |||
10 | A' | 961 | 928 | 3 | A' | 925 | |||
11 | A' | 778 | 751 | -16 | A' | 767 | |||
12 | A' | 301 | 290 | -28 | A' | 318 | |||
13 | A" | 3149 | 3039 | 27 | A" | 3012 | |||
14 | A" | 1452 | 1401 | -42 | A" | 1443 | |||
15 | A" | 1159 | 1119 | -49 | A" | 1168 | |||
16 | A" | 1034 | 997 | -35 | A" | 1032 | |||
17 | A" | 348 | 336 | 4 | A" | 332 | |||
18 | A" | 108 | 104 | -26 | A" | 130 |
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.