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 | 3136 | 3021 | ||||||
2 | Ag | 1554 | 1497 | 8 | Ag | 1488 | |||
3 | Ag | 1278 | 1231 | -27 | Ag | 1259 | |||
4 | Au | 486i | 468i | -552 | Au | 84 | |||
5 | B1u | 3132 | 3016 | ||||||
6 | B1u | 1464 | 1410 | ||||||
7 | B2g | 1113 | 1072 | 170 | B3u | 901 | |||
8 | B2u | 3259 | 3139 | 2036 | B2g | 1103 | |||
9 | B2u | 842 | 811 | ||||||
10 | B3g | 3244 | 3124 | 2311 | B2u | 813 | |||
11 | B3g | 1228 | 1183 | -1796 | B1u | 2979 | |||
12 | B3u | 975 | 939 | -472 | B1u | 1412 |
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.