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 | 3199 | 3078 | ||||||
2 | A1 | 3041 | 2926 | ||||||
3 | A1 | 1422 | 1369 | ||||||
4 | A1 | 1327 | 1277 | -38 | A1 | 1315 | |||
5 | A1 | 1055 | 1015 | -29 | A1 | 1044 | |||
6 | A1 | 671 | 646 | -32 | A1 | 678 | |||
7 | A1 | 275 | 265 | -19 | A1 | 284 | |||
8 | A2 | 3131 | 3013 | ||||||
9 | A2 | 1398 | 1345 | ||||||
10 | A2 | 868 | 835 | ||||||
11 | A2 | 44 | 42 | ||||||
12 | B1 | 3133 | 3014 | ||||||
13 | B1 | 1427 | 1373 | ||||||
14 | B1 | 820 | 789 | ||||||
15 | B1 | 130 | 125 | -47 | B1 | 172 | |||
16 | B2 | 3197 | 3077 | ||||||
17 | B2 | 3034 | 2920 | ||||||
18 | B2 | 1393 | 1340 | ||||||
19 | B2 | 1303 | 1254 | ||||||
20 | B2 | 916 | 881 | ||||||
21 | B2 | 710 | 683 |
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.