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 | 3144 | 3039 | ||||||
2 | Ag | 1564 | 1512 | 24 | Ag | 1488 | |||
3 | Ag | 1276 | 1234 | -25 | Ag | 1259 | |||
4 | Au | 390i | 377i | -461 | Au | 84 | |||
5 | B1u | 3135 | 3031 | ||||||
6 | B1u | 1474 | 1425 | ||||||
7 | B2g | 1113 | 1076 | 175 | B3u | 901 | |||
8 | B2u | 3266 | 3157 | 2054 | B2g | 1103 | |||
9 | B2u | 831 | 804 | ||||||
10 | B3g | 3250 | 3142 | 2329 | B2u | 813 | |||
11 | B3g | 1239 | 1198 | -1781 | B1u | 2979 | |||
12 | B3u | 988 | 955 | -457 | 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.