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 | 3091 | 3091 | 65 | Ag | 3026 | |||
2 | Ag | 1621 | 1621 | -2 | Ag | 1623 | |||
3 | Ag | 1327 | 1327 | -15 | Ag | 1342 | |||
4 | Au | 965 | 965 | -58 | Au | 1023 | |||
5 | B1u | 3064 | 3064 | 76 | B1u | 2989 | sym was B3U | ||
6 | B1u | 1462 | 1462 | 18 | B1u | 1444 | sym was B3U | ||
7 | B2g | 723 | 723 | -217 | B2g | 940 | |||
8 | B2u | 3188 | 3188 | 83 | B2u | 3105 | |||
9 | B2u | 795 | 795 | -31 | B2u | 826 | |||
10 | B3g | 3144 | 3144 | 58 | B3g | 3086 | sym was B1G | ||
11 | B3g | 1189 | 1189 | -28 | B3g | 1217 | sym was B1G | ||
12 | B3u | 891 | 891 | -58 | 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.