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 | 3093 | 3072 | ||||||
2 | A1 | 2949 | 2928 | ||||||
3 | A1 | 1387 | 1377 | ||||||
4 | A1 | 1278 | 1269 | -46 | A1 | 1315 | |||
5 | A1 | 1022 | 1015 | -29 | A1 | 1044 | |||
6 | A1 | 679 | 674 | -4 | A1 | 678 | |||
7 | A1 | 276 | 274 | -10 | A1 | 284 | |||
8 | A2 | 3014 | 2993 | ||||||
9 | A2 | 1345 | 1336 | ||||||
10 | A2 | 835 | 829 | ||||||
11 | A2 | 49 | 48 | ||||||
12 | B1 | 3016 | 2995 | ||||||
13 | B1 | 1378 | 1369 | ||||||
14 | B1 | 786 | 781 | ||||||
15 | B1 | 110 | 109 | -63 | B1 | 172 | |||
16 | B2 | 3092 | 3071 | ||||||
17 | B2 | 2938 | 2918 | ||||||
18 | B2 | 1354 | 1344 | ||||||
19 | B2 | 1258 | 1249 | ||||||
20 | B2 | 881 | 875 | ||||||
21 | B2 | 714 | 709 |
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.