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 | Ag | 3110 | 2933 | -93 | Ag | 3026 | |||
2 | Ag | 1652 | 1558 | -65 | Ag | 1623 | |||
3 | Ag | 1346 | 1270 | -73 | Ag | 1342 | |||
4 | Au | 985 | 929 | -94 | Au | 1023 | |||
5 | B1u | 3082 | 2906 | -82 | B1u | 2989 | sym was B3U | ||
6 | B1u | 1470 | 1387 | -57 | B1u | 1444 | sym was B3U | ||
7 | B2g | 767 | 723 | -216 | B2g | 940 | |||
8 | B2u | 3203 | 3021 | -84 | B2u | 3105 | |||
9 | B2u | 802 | 757 | -69 | B2u | 826 | |||
10 | B3g | 3159 | 2979 | -107 | B3g | 3086 | sym was B1G | ||
11 | B3g | 1198 | 1130 | -87 | B3g | 1217 | sym was B1G | ||
12 | B3u | 913 | 861 | -88 | B3u | 949 | sym was B1U |
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.