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 | 3432 | 3327 | -275 | A | 3602 | |||
2 | A | 1236 | 1198 | -288 | A | 1486 | |||
3 | A | 1095 | 1061 | -182 | A | 1243 | |||
4 | A | 996 | 965 | -185 | A | 1150 | |||
5 | A | 829 | 804 | -92 | A | 896 | |||
6 | A | 705 | 683 | -140 | A | 823 | |||
7 | A | 414 | 402 | -160 | A | 562 | |||
8 | A | 389 | 377 | -174 | A | 551 | |||
9 | A | 370 | 358 | -160 | A | 518 | |||
10 | A | 316 | 307 | -102 | A | 409 | |||
11 | A | 275 | 266 | -124 | A | 390 | |||
12 | A | 212 | 206 | -60 | A | 266 |
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.