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' | 3194 | 3007 | 50 | A' | 2957 | |||
2 | A' | 2446 | 2302 | 41 | A' | 2261 | |||
3 | A' | 1570 | 1478 | 45 | A' | 1433 | |||
4 | A' | 1344 | 1265 | 1 | A' | 1264 | |||
5 | A' | 1095 | 1031 | -67 | A' | 1098 | |||
6 | A' | 748 | 705 | -4 | A' | 709 | |||
7 | A' | 624 | 587 | -30 | A' | 617 | |||
8 | A' | 538 | 506 | 82 | A' | 424 | |||
9 | A' | 322 | 304 | 22 | A' | 282 | |||
10 | A' | 102 | 96 | 7 | A' | 89 | |||
11 | A" | 3258 | 3067 | 73 | A" | 2994 | |||
12 | A" | 1278 | 1203 | 31 | A" | 1172 | |||
13 | A" | 929 | 875 | -29 | A" | 904 | |||
14 | A" | 595 | 560 | 223 | A" | 337 | |||
15 | A" | 206 | 194 | 18 | A" | 176 |
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.