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 | 3139 | 3029 | ||||||
2 | Ag | 1545 | 1491 | 3 | Ag | 1488 | |||
3 | Ag | 1272 | 1227 | -31 | Ag | 1259 | |||
4 | Au | 475i | 458i | -542 | Au | 84 | |||
5 | B1u | 3134 | 3025 | ||||||
6 | B1u | 1465 | 1414 | ||||||
7 | B2g | 1118 | 1079 | 177 | B3u | 901 | |||
8 | B2u | 3262 | 3147 | 2044 | B2g | 1103 | |||
9 | B2u | 836 | 807 | ||||||
10 | B3g | 3245 | 3131 | 2318 | B2u | 813 | |||
11 | B3g | 1228 | 1185 | -1793 | B1u | 2979 | |||
12 | B3u | 979 | 945 | -467 | 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.