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 | 3194 | 3056 | ||||||
2 | Ag | 1599 | 1530 | 42 | Ag | 1488 | |||
3 | Ag | 1295 | 1239 | -20 | Ag | 1259 | |||
4 | Au | 215i | 206i | -290 | Au | 84 | |||
5 | B1u | 3186 | 3049 | ||||||
6 | B1u | 1541 | 1474 | ||||||
7 | B2g | 1143 | 1094 | 192 | B3u | 901 | |||
8 | B2u | 3324 | 3180 | 2077 | B2g | 1103 | |||
9 | B2u | 895 | 857 | ||||||
10 | B3g | 3306 | 3163 | 2350 | B2u | 813 | |||
11 | B3g | 1288 | 1232 | -1746 | B1u | 2979 | |||
12 | B3u | 1024 | 980 | -432 | 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.