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 | 3184 | 3033 | ||||||
2 | A1 | 3051 | 2906 | ||||||
3 | A1 | 1499 | 1428 | ||||||
4 | A1 | 1410 | 1343 | ||||||
5 | A1 | 1325 | 1262 | ||||||
6 | A1 | 1029 | 980 | ||||||
7 | A1 | 724 | 690 | ||||||
8 | A1 | 387 | 368 | 5 | A1 | 363 | |||
9 | A2 | 3111 | 2963 | ||||||
10 | A2 | 1479 | 1409 | ||||||
11 | A2 | 929 | 885 | ||||||
12 | A2 | 61i | 58i | ||||||
13 | B1 | 3117 | 2969 | ||||||
14 | B1 | 1504 | 1432 | ||||||
15 | B1 | 1084 | 1033 | ||||||
16 | B1 | 464 | 442 | ||||||
17 | B1 | 126 | 120 | -33 | B1 | 153 | |||
18 | B2 | 3183 | 3032 | ||||||
19 | B2 | 3044 | 2900 | ||||||
20 | B2 | 1462 | 1392 | ||||||
21 | B2 | 1403 | 1336 | ||||||
22 | B2 | 1229 | 1171 | ||||||
23 | B2 | 938 | 894 | ||||||
24 | B2 | 396 | 377 |
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.