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' | 3104 | 2988 | ||||||
2 | A' | 3038 | 2924 | ||||||
3 | A' | 3031 | 2918 | ||||||
4 | A' | 3020 | 2907 | ||||||
5 | A' | 1547 | 1489 | ||||||
6 | A' | 1531 | 1473 | ||||||
7 | A' | 1516 | 1459 | ||||||
8 | A' | 1461 | 1406 | ||||||
9 | A' | 1443 | 1389 | ||||||
10 | A' | 1349 | 1298 | -164 | A" | 1462 | |||
11 | A' | 1153 | 1110 | ||||||
12 | A' | 1089 | 1049 | ||||||
13 | A' | 1056 | 1016 | -375 | A' | 1391 | |||
14 | A' | 909 | 875 | ||||||
15 | A' | 455 | 438 | -863 | A" | 1301 | |||
16 | A' | 270 | 260 | -993 | A" | 1253 | |||
17 | A" | 3102 | 2986 | ||||||
18 | A" | 3084 | 2968 | 1858 | A' | 1110 | |||
19 | A" | 3067 | 2953 | 1922 | A' | 1031 | |||
20 | A" | 1526 | 1469 | 418 | A' | 1051 | |||
21 | A" | 1336 | 1286 | 402 | A' | 884 | |||
22 | A" | 1290 | 1242 | 352 | A" | 890 | |||
23 | A" | 1214 | 1169 | ||||||
24 | A" | 904 | 870 | 420 | A' | 450 | |||
25 | A" | 766 | 737 | 467 | A' | 270 | |||
26 | A" | 233 | 224 | 14 | A" | 210 | |||
27 | A" | 132 | 127 | -2 | 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.