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 | 3147 | 3068 | ||||||
2 | Ag | 1571 | 1531 | 43 | Ag | 1488 | |||
3 | Ag | 1280 | 1247 | -11 | Ag | 1259 | |||
4 | Au | 306i | 298i | -382 | Au | 84 | |||
5 | B1u | 3140 | 3061 | ||||||
6 | B1u | 1481 | 1444 | ||||||
7 | B2g | 1131 | 1103 | 201 | B3u | 901 | |||
8 | B2u | 3270 | 3188 | 2085 | B2g | 1103 | |||
9 | B2u | 837 | 816 | ||||||
10 | B3g | 3254 | 3172 | 2359 | B2u | 813 | |||
11 | B3g | 1244 | 1212 | -1766 | B1u | 2979 | |||
12 | B3u | 1000 | 975 | -436 | 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.