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 | 3292 | 2984 | ||||||
2 | Ag | 1691 | 1533 | 45 | Ag | 1488 | |||
3 | Ag | 1364 | 1236 | -23 | Ag | 1259 | |||
4 | Au | 386 | 350 | 266 | Au | 84 | |||
5 | B1u | 3282 | 2975 | ||||||
6 | B1u | 1589 | 1440 | ||||||
7 | B2g | 1205 | 1092 | 191 | B3u | 901 | |||
8 | B2u | 3413 | 3093 | 1990 | B2g | 1103 | |||
9 | B2u | 899 | 815 | ||||||
10 | B3g | 3397 | 3079 | 2266 | B2u | 813 | |||
11 | B3g | 1336 | 1211 | -1768 | B1u | 2979 | |||
12 | B3u | 1084 | 983 | -429 | 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.