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' | 3149 | 3000 | ||||||
2 | A' | 3068 | 2923 | ||||||
3 | A' | 3051 | 2907 | ||||||
4 | A' | 3039 | 2894 | ||||||
5 | A' | 1507 | 1436 | ||||||
6 | A' | 1495 | 1424 | ||||||
7 | A' | 1481 | 1410 | ||||||
8 | A' | 1442 | 1373 | ||||||
9 | A' | 1407 | 1340 | ||||||
10 | A' | 1329 | 1266 | -196 | A" | 1462 | |||
11 | A' | 1145 | 1091 | ||||||
12 | A' | 1094 | 1042 | ||||||
13 | A' | 1061 | 1011 | -380 | A' | 1391 | |||
14 | A' | 909 | 866 | ||||||
15 | A' | 455 | 434 | -867 | A" | 1301 | |||
16 | A' | 272 | 259 | -994 | A" | 1253 | |||
17 | A" | 3136 | 2988 | ||||||
18 | A" | 3115 | 2967 | 1857 | A' | 1110 | |||
19 | A" | 3088 | 2941 | 1910 | A' | 1031 | |||
20 | A" | 1478 | 1408 | 357 | A' | 1051 | |||
21 | A" | 1317 | 1255 | 371 | A' | 884 | |||
22 | A" | 1271 | 1210 | 320 | A" | 890 | |||
23 | A" | 1192 | 1135 | ||||||
24 | A" | 896 | 854 | 404 | A' | 450 | |||
25 | A" | 779 | 742 | 472 | A' | 270 | |||
26 | A" | 232 | 221 | 11 | A" | 210 | |||
27 | A" | 136 | 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.