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' | 188 | 181 | -2779 | A' | 2960 | |||
2 | A' | 251 | 241 | -2719 | A' | 2960 | |||
3 | A' | 657 | 631 | -815 | A' | 1446 | |||
4 | A' | 749 | 719 | -725 | A' | 1444 | |||
5 | A' | 1081 | 1038 | -246 | A' | 1284 | |||
6 | A' | 1244 | 1195 | -8 | A' | 1203 | |||
7 | A' | 1333 | 1279 | 227 | A' | 1052 | |||
8 | A' | 1488 | 1429 | 703 | A' | 726 | |||
9 | A' | 1492 | 1432 | 802 | A' | 630 | |||
10 | A' | 3118 | 2994 | 2743 | A' | 251 | |||
11 | A' | 3130 | 3005 | 2803 | A' | 202 | |||
12 | A" | 139 | 133 | -2877 | A" | 3010 | |||
13 | A" | 774 | 743 | -2267 | A" | 3010 | |||
14 | A" | 990 | 951 | -308 | A" | 1259 | |||
15 | A" | 1142 | 1096 | -15 | A" | 1111 | |||
16 | A" | 1297 | 1245 | 284 | A" | 961 | |||
17 | A" | 3183 | 3056 | 2293 | A" | 763 | |||
18 | A" | 3208 | 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.