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 | 3157 | 3009 | ||||||
2 | Ag | 1559 | 1486 | -2 | Ag | 1488 | |||
3 | Ag | 1275 | 1215 | -44 | Ag | 1259 | |||
4 | Au | 283i | 270i | -354 | Au | 84 | |||
5 | B1u | 3149 | 3002 | ||||||
6 | B1u | 1456 | 1388 | ||||||
7 | B2g | 1110 | 1058 | 157 | B3u | 901 | |||
8 | B2u | 3288 | 3134 | 2031 | B2g | 1103 | |||
9 | B2u | 833 | 793 | ||||||
10 | B3g | 3273 | 3120 | 2307 | B2u | 813 | |||
11 | B3g | 1226 | 1169 | -1810 | B1u | 2979 | |||
12 | B3u | 986 | 940 | -472 | 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.