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 | 3175 | 3022 | ||||||
2 | Ag | 1584 | 1508 | 20 | Ag | 1488 | |||
3 | Ag | 1266 | 1205 | -53 | Ag | 1259 | |||
4 | Au | 440i | 418i | -503 | Au | 84 | |||
5 | B1u | 3170 | 3018 | ||||||
6 | B1u | 1533 | 1460 | ||||||
7 | B2g | 1135 | 1080 | 179 | B3u | 901 | |||
8 | B2u | 3295 | 3137 | 2034 | B2g | 1103 | |||
9 | B2u | 902 | 859 | ||||||
10 | B3g | 3276 | 3119 | 2306 | B2u | 813 | |||
11 | B3g | 1283 | 1221 | -1757 | B1u | 2979 | |||
12 | B3u | 1000 | 952 | -460 | 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.