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' | 3164 | 3001 | ||||||
2 | A' | 3091 | 2932 | ||||||
3 | A' | 3081 | 2923 | ||||||
4 | A' | 3073 | 2916 | ||||||
5 | A' | 1576 | 1496 | ||||||
6 | A' | 1559 | 1479 | ||||||
7 | A' | 1545 | 1466 | ||||||
8 | A' | 1477 | 1401 | ||||||
9 | A' | 1463 | 1388 | ||||||
10 | A' | 1368 | 1298 | -164 | A" | 1462 | |||
11 | A' | 1165 | 1105 | ||||||
12 | A' | 1094 | 1038 | ||||||
13 | A' | 1063 | 1008 | -383 | A' | 1391 | |||
14 | A' | 921 | 873 | ||||||
15 | A' | 455 | 431 | -870 | A" | 1301 | |||
16 | A' | 270 | 256 | -997 | A" | 1253 | |||
17 | A" | 3155 | 2993 | ||||||
18 | A" | 3134 | 2973 | 1863 | A' | 1110 | |||
19 | A" | 3114 | 2954 | 1923 | A' | 1031 | |||
20 | A" | 1553 | 1473 | 422 | A' | 1051 | |||
21 | A" | 1349 | 1280 | 396 | A' | 884 | |||
22 | A" | 1300 | 1233 | 343 | A" | 890 | |||
23 | A" | 1226 | 1163 | ||||||
24 | A" | 918 | 870 | 420 | A' | 450 | |||
25 | A" | 784 | 743 | 473 | A' | 270 | |||
26 | A" | 238 | 226 | 16 | A" | 210 | |||
27 | A" | 137 | 130 | 1 | A" | 129 |
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.