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 | A | 3963 | 3585 | 35 | A | 3550 | |||
2 | A | 3824 | 3459 | 9 | A | 3450 | |||
3 | A | 3285 | 2971 | 4 | A | 2967 | |||
4 | A | 3233 | 2924 | 24 | A | 2900 | |||
5 | A | 3175 | 2873 | 13 | A | 2860 | |||
6 | A | 1931 | 1747 | 14 | A | 1733 | |||
7 | A | 1771 | 1602 | 2 | A | 1600 | |||
8 | A | 1606 | 1453 | 20 | A | 1433 | |||
9 | A | 1588 | 1436 | 3 | A | 1433 | |||
10 | A | 1535 | 1388 | 3 | A | 1385 | |||
11 | A | 1441 | 1304 | -15 | A | 1319 | |||
12 | A | 1224 | 1107 | -27 | A | 1134 | |||
13 | A | 1159 | 1048 | 8 | A | 1040 | |||
14 | A | 1068 | 966 | 1 | A | 965 | |||
15 | A | 905 | 819 | -39 | A | 858 | |||
16 | A | 697 | 630 | 5 | A | 625 | |||
17 | A | 600 | 542 | -6 | A | 548 | |||
18 | A | 558 | 505 | -2 | A | 507 | |||
19 | A | 452 | 409 | -18 | A | 427 | |||
20 | A | 156 | 141 | -118 | A | 259 | |||
21 | A | 47 | 42 | A |
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.