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 | 3107 | 2929 | -97 | Ag | 3026 | |||
2 | Ag | 1627 | 1534 | -89 | Ag | 1623 | |||
3 | Ag | 1363 | 1285 | -57 | Ag | 1342 | |||
4 | Au | 1034 | 975 | -48 | Au | 1023 | |||
5 | B1u | 3081 | 2904 | -84 | B1u | 2989 | sym was B3U | ||
6 | B1u | 1498 | 1412 | -32 | B1u | 1444 | sym was B3U | ||
7 | B2g | 782 | 737 | -202 | B2g | 940 | |||
8 | B2u | 3215 | 3030 | -75 | B2u | 3105 | |||
9 | B2u | 832 | 784 | -42 | B2u | 826 | |||
10 | B3g | 3184 | 3001 | -85 | B3g | 3086 | sym was B1G | ||
11 | B3g | 1245 | 1174 | -43 | B3g | 1217 | sym was B1G | ||
12 | B3u | 953 | 898 | -51 | 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.