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' | 3538 | 3121 | ||||||
2 | A' | 3395 | 2995 | ||||||
3 | A' | 3362 | 2966 | ||||||
4 | A' | 3275 | 2889 | ||||||
5 | A' | 1709 | 1508 | ||||||
6 | A' | 1690 | 1491 | ||||||
7 | A' | 1674 | 1477 | ||||||
8 | A' | 1592 | 1405 | ||||||
9 | A' | 1562 | 1378 | ||||||
10 | A' | 1453 | 1282 | -180 | A" | 1462 | |||
11 | A' | 1248 | 1101 | ||||||
12 | A' | 1205 | 1063 | ||||||
13 | A' | 1147 | 1012 | -379 | A' | 1391 | |||
14 | A' | 979 | 864 | ||||||
15 | A' | 456 | 402 | -899 | A" | 1301 | |||
16 | A' | 279 | 246 | -1007 | A" | 1253 | |||
17 | A" | 3537 | 3120 | ||||||
18 | A" | 3505 | 3092 | 1982 | A' | 1110 | |||
19 | A" | 3373 | 2975 | 1944 | A' | 1031 | |||
20 | A" | 1701 | 1500 | 449 | A' | 1051 | |||
21 | A" | 1426 | 1258 | 374 | A' | 884 | |||
22 | A" | 1378 | 1215 | 325 | A" | 890 | |||
23 | A" | 1264 | 1115 | ||||||
24 | A" | 973 | 858 | 408 | A' | 450 | |||
25 | A" | 810 | 714 | 444 | A' | 270 | |||
26 | A" | 232 | 205 | -5 | A" | 210 | |||
27 | A" | 111 | 98 | -31 | 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.