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 | 3203 | 3066 | ||||||
2 | Ag | 1592 | 1524 | 35 | Ag | 1488 | |||
3 | Ag | 1304 | 1248 | -11 | Ag | 1259 | |||
4 | Au | 187i | 179i | -263 | Au | 84 | |||
5 | B1u | 3196 | 3059 | ||||||
6 | B1u | 1502 | 1437 | ||||||
7 | B2g | 1154 | 1105 | 204 | B3u | 901 | |||
8 | B2u | 3332 | 3189 | 2086 | B2g | 1103 | |||
9 | B2u | 851 | 815 | ||||||
10 | B3g | 3317 | 3175 | 2362 | B2u | 813 | |||
11 | B3g | 1255 | 1202 | -1777 | B1u | 2979 | |||
12 | B3u | 1016 | 972 | -440 | 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.