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' | 200 | 189 | -2771 | A' | 2960 | |||
2 | A' | 254 | 240 | -2720 | A' | 2960 | |||
3 | A' | 669 | 634 | -812 | A' | 1446 | |||
4 | A' | 780 | 739 | -705 | A' | 1444 | |||
5 | A' | 1095 | 1038 | -246 | A' | 1284 | |||
6 | A' | 1280 | 1213 | 10 | A' | 1203 | |||
7 | A' | 1385 | 1313 | 261 | A' | 1052 | |||
8 | A' | 1513 | 1433 | 707 | A' | 726 | |||
9 | A' | 1518 | 1438 | 808 | A' | 630 | |||
10 | A' | 3146 | 2981 | 2730 | A' | 251 | |||
11 | A' | 3156 | 2990 | 2788 | A' | 202 | |||
12 | A" | 118 | 112 | -2898 | A" | 3010 | |||
13 | A" | 787 | 746 | -2264 | A" | 3010 | |||
14 | A" | 1007 | 954 | -305 | A" | 1259 | |||
15 | A" | 1167 | 1106 | -5 | A" | 1111 | |||
16 | A" | 1325 | 1256 | 295 | A" | 961 | |||
17 | A" | 3208 | 3039 | 2276 | A" | 763 | |||
18 | A" | 3232 | 3063 | 2940 | 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.