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 | 3195 | 3035 | ||||||
2 | Ag | 1599 | 1520 | 31 | Ag | 1488 | |||
3 | Ag | 1295 | 1231 | -28 | Ag | 1259 | |||
4 | Au | 217i | 206i | -290 | Au | 84 | |||
5 | B1u | 3187 | 3028 | ||||||
6 | B1u | 1541 | 1464 | ||||||
7 | B2g | 1144 | 1087 | 185 | B3u | 901 | |||
8 | B2u | 3324 | 3158 | 2055 | B2g | 1103 | |||
9 | B2u | 896 | 851 | ||||||
10 | B3g | 3306 | 3141 | 2328 | B2u | 813 | |||
11 | B3g | 1288 | 1224 | -1755 | B1u | 2979 | |||
12 | B3u | 1024 | 973 | -439 | 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.