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 | A1 | 3223 | 3063 | ||||||
2 | A1 | 3076 | 2923 | ||||||
3 | A1 | 1464 | 1391 | ||||||
4 | A1 | 1396 | 1326 | 11 | A1 | 1315 | |||
5 | A1 | 1087 | 1033 | -11 | A1 | 1044 | |||
6 | A1 | 715 | 680 | 2 | A1 | 678 | |||
7 | A1 | 290 | 275 | -9 | A1 | 284 | |||
8 | A2 | 3173 | 3015 | ||||||
9 | A2 | 1441 | 1369 | ||||||
10 | A2 | 904 | 859 | ||||||
11 | A2 | 54i | 51i | ||||||
12 | B1 | 3174 | 3016 | ||||||
13 | B1 | 1464 | 1391 | ||||||
14 | B1 | 869 | 826 | ||||||
15 | B1 | 141 | 134 | -38 | B1 | 172 | |||
16 | B2 | 3222 | 3062 | ||||||
17 | B2 | 3073 | 2920 | ||||||
18 | B2 | 1436 | 1365 | ||||||
19 | B2 | 1370 | 1302 | ||||||
20 | B2 | 953 | 906 | ||||||
21 | B2 | 758 | 721 |
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.