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' | 199 | 199 | -2761 | A' | 2960 | |||
2 | A' | 256 | 256 | -2704 | A' | 2960 | |||
3 | A' | 690 | 690 | -756 | A' | 1446 | |||
4 | A' | 787 | 787 | -657 | A' | 1444 | |||
5 | A' | 1092 | 1092 | -192 | A' | 1284 | |||
6 | A' | 1256 | 1256 | 53 | A' | 1203 | |||
7 | A' | 1350 | 1350 | 298 | A' | 1052 | |||
8 | A' | 1507 | 1507 | 781 | A' | 726 | |||
9 | A' | 1514 | 1514 | 884 | A' | 630 | |||
10 | A' | 3136 | 3136 | 2885 | A' | 251 | |||
11 | A' | 3147 | 3147 | 2945 | A' | 202 | |||
12 | A" | 113 | 113 | -2897 | A" | 3010 | |||
13 | A" | 771 | 771 | -2239 | A" | 3010 | |||
14 | A" | 998 | 998 | -261 | A" | 1259 | |||
15 | A" | 1152 | 1152 | 41 | A" | 1111 | |||
16 | A" | 1318 | 1318 | 357 | A" | 961 | |||
17 | A" | 3194 | 3194 | 2431 | A" | 763 | |||
18 | A" | 3219 | 3219 | 3096 | 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.