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' | 195 | 185 | -2775 | A' | 2960 | |||
2 | A' | 256 | 242 | -2718 | A' | 2960 | |||
3 | A' | 668 | 632 | -814 | A' | 1446 | |||
4 | A' | 785 | 742 | -702 | A' | 1444 | |||
5 | A' | 1104 | 1043 | -241 | A' | 1284 | |||
6 | A' | 1283 | 1213 | 10 | A' | 1203 | |||
7 | A' | 1391 | 1315 | 263 | A' | 1052 | |||
8 | A' | 1535 | 1451 | 725 | A' | 726 | |||
9 | A' | 1538 | 1454 | 824 | A' | 630 | |||
10 | A' | 3170 | 2997 | 2746 | A' | 251 | |||
11 | A' | 3180 | 3006 | 2804 | A' | 202 | |||
12 | A" | 140 | 132 | -2878 | A" | 3010 | |||
13 | A" | 790 | 747 | -2263 | A" | 3010 | |||
14 | A" | 1022 | 967 | -292 | A" | 1259 | |||
15 | A" | 1166 | 1102 | -9 | A" | 1111 | |||
16 | A" | 1329 | 1256 | 295 | A" | 961 | |||
17 | A" | 3233 | 3057 | 2294 | A" | 763 | |||
18 | A" | 3258 | 3080 | 2957 | A" | 123 |
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.