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 | 3966 | 3611 | 61 | A | 3550 | |||
2 | A | 3822 | 3480 | 30 | A | 3450 | |||
3 | A | 3307 | 3012 | 45 | A | 2967 | |||
4 | A | 3247 | 2957 | 57 | A | 2900 | |||
5 | A | 3182 | 2898 | 38 | A | 2860 | |||
6 | A | 1925 | 1753 | 20 | A | 1733 | |||
7 | A | 1763 | 1605 | 5 | A | 1600 | |||
8 | A | 1581 | 1440 | 7 | A | 1433 | |||
9 | A | 1567 | 1427 | -6 | A | 1433 | |||
10 | A | 1525 | 1388 | 3 | A | 1385 | |||
11 | A | 1434 | 1306 | -13 | A | 1319 | |||
12 | A | 1217 | 1108 | -26 | A | 1134 | |||
13 | A | 1146 | 1044 | 4 | A | 1040 | |||
14 | A | 1058 | 964 | -1 | A | 965 | |||
15 | A | 911 | 830 | -28 | A | 858 | |||
16 | A | 684 | 623 | -2 | A | 625 | |||
17 | A | 598 | 544 | -4 | A | 548 | |||
18 | A | 557 | 507 | 0 | A | 507 | |||
19 | A | 445 | 406 | -21 | A | 427 | |||
20 | A | 140 | 127 | -132 | A | 259 | |||
21 | A | 32 | 29 | 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.