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 | 188 | -2772 | A' | 2960 | |||
2 | A' | 255 | 240 | -2720 | A' | 2960 | |||
3 | A' | 662 | 623 | -823 | A' | 1446 | |||
4 | A' | 788 | 742 | -702 | A' | 1444 | |||
5 | A' | 1102 | 1038 | -246 | A' | 1284 | |||
6 | A' | 1274 | 1199 | -4 | A' | 1203 | |||
7 | A' | 1384 | 1303 | 251 | A' | 1052 | |||
8 | A' | 1543 | 1453 | 727 | A' | 726 | |||
9 | A' | 1548 | 1457 | 827 | A' | 630 | |||
10 | A' | 3177 | 2991 | 2740 | A' | 251 | |||
11 | A' | 3188 | 3001 | 2799 | A' | 202 | |||
12 | A" | 116 | 110 | -2900 | A" | 3010 | |||
13 | A" | 781 | 736 | -2274 | A" | 3010 | |||
14 | A" | 1011 | 951 | -308 | A" | 1259 | |||
15 | A" | 1172 | 1103 | -8 | A" | 1111 | |||
16 | A" | 1336 | 1258 | 297 | A" | 961 | |||
17 | A" | 3241 | 3051 | 2288 | A" | 763 | |||
18 | A" | 3267 | 3075 | 2952 | 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.