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' | 3194 | 3007 | ||||||
2 | A' | 3119 | 2937 | ||||||
3 | A' | 3105 | 2923 | ||||||
4 | A' | 3101 | 2919 | ||||||
5 | A' | 1586 | 1493 | ||||||
6 | A' | 1568 | 1476 | ||||||
7 | A' | 1553 | 1462 | ||||||
8 | A' | 1491 | 1404 | ||||||
9 | A' | 1473 | 1387 | ||||||
10 | A' | 1377 | 1296 | -166 | A" | 1462 | |||
11 | A' | 1174 | 1105 | ||||||
12 | A' | 1113 | 1048 | ||||||
13 | A' | 1075 | 1012 | -379 | A' | 1391 | |||
14 | A' | 927 | 873 | ||||||
15 | A' | 458 | 431 | -870 | A" | 1301 | |||
16 | A' | 273 | 257 | -996 | A" | 1253 | |||
17 | A" | 3186 | 3000 | ||||||
18 | A" | 3167 | 2981 | 1871 | A' | 1110 | |||
19 | A" | 3148 | 2963 | 1932 | A' | 1031 | |||
20 | A" | 1560 | 1469 | 418 | A' | 1051 | |||
21 | A" | 1355 | 1275 | 391 | A' | 884 | |||
22 | A" | 1309 | 1232 | 342 | A" | 890 | |||
23 | A" | 1236 | 1164 | ||||||
24 | A" | 920 | 866 | 416 | A' | 450 | |||
25 | A" | 782 | 736 | 466 | A' | 270 | |||
26 | A" | 240 | 226 | 16 | A" | 210 | |||
27 | A" | 136 | 128 | -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.