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 | 3188 | 3038 | ||||||
2 | Ag | 1582 | 1507 | 19 | Ag | 1488 | |||
3 | Ag | 1294 | 1233 | -26 | Ag | 1259 | |||
4 | Au | 256i | 244i | -328 | Au | 84 | |||
5 | B1u | 3180 | 3030 | ||||||
6 | B1u | 1492 | 1422 | ||||||
7 | B2g | 1134 | 1080 | 179 | B3u | 901 | |||
8 | B2u | 3316 | 3160 | 2057 | B2g | 1103 | |||
9 | B2u | 843 | 804 | ||||||
10 | B3g | 3300 | 3144 | 2331 | B2u | 813 | |||
11 | B3g | 1251 | 1192 | -1787 | B1u | 2979 | |||
12 | B3u | 1005 | 957 | -454 | 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.