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 | 3145 | 3023 | ||||||
2 | Ag | 1542 | 1482 | -6 | Ag | 1488 | |||
3 | Ag | 1281 | 1231 | -28 | Ag | 1259 | |||
4 | Au | 521i | 501i | -585 | Au | 84 | |||
5 | B1u | 3139 | 3017 | ||||||
6 | B1u | 1434 | 1378 | ||||||
7 | B2g | 1100 | 1057 | 156 | B3u | 901 | |||
8 | B2u | 3278 | 3151 | 2048 | B2g | 1103 | |||
9 | B2u | 829 | 797 | ||||||
10 | B3g | 3263 | 3136 | 2323 | B2u | 813 | |||
11 | B3g | 1214 | 1167 | -1812 | B1u | 2979 | |||
12 | B3u | 964 | 927 | -485 | 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.