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 | 3752 | 3605 | 55 | A | 3550 | |||
2 | A | 3609 | 3468 | 18 | A | 3450 | |||
3 | A | 3149 | 3025 | 58 | A | 2967 | |||
4 | A | 3137 | 3014 | 114 | A | 2900 | |||
5 | A | 3061 | 2941 | 81 | A | 2860 | |||
6 | A | 1811 | 1740 | 7 | A | 1733 | |||
7 | A | 1627 | 1563 | -37 | A | 1600 | |||
8 | A | 1505 | 1446 | 13 | A | 1433 | |||
9 | A | 1487 | 1428 | -5 | A | 1433 | |||
10 | A | 1412 | 1357 | -28 | A | 1385 | |||
11 | A | 1352 | 1299 | -20 | A | 1319 | |||
12 | A | 1123 | 1079 | -55 | A | 1134 | |||
13 | A | 1059 | 1017 | -23 | A | 1040 | |||
14 | A | 988 | 949 | -16 | A | 965 | |||
15 | A | 842 | 809 | -49 | A | 858 | |||
16 | A | 674 | 648 | 23 | A | 625 | |||
17 | A | 541 | 519 | -29 | A | 548 | |||
18 | A | 522 | 501 | -5 | A | 507 | |||
19 | A | 429 | 413 | -14 | A | 427 | |||
20 | A | 110 | 106 | -153 | A | 259 | |||
21 | A | 34 | 32 | 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.