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 | 3769 | 3613 | 63 | A | 3550 | |||
2 | A | 3631 | 3481 | 31 | A | 3450 | |||
3 | A | 3153 | 3023 | 56 | A | 2967 | |||
4 | A | 3151 | 3020 | 120 | A | 2900 | |||
5 | A | 3069 | 2942 | 82 | A | 2860 | |||
6 | A | 1822 | 1747 | 14 | A | 1733 | |||
7 | A | 1660 | 1592 | -8 | A | 1600 | |||
8 | A | 1507 | 1444 | 11 | A | 1433 | |||
9 | A | 1485 | 1424 | -9 | A | 1433 | |||
10 | A | 1411 | 1352 | -33 | A | 1385 | |||
11 | A | 1362 | 1305 | -14 | A | 1319 | |||
12 | A | 1135 | 1088 | -46 | A | 1134 | |||
13 | A | 1058 | 1014 | -26 | A | 1040 | |||
14 | A | 990 | 949 | -16 | A | 965 | |||
15 | A | 855 | 820 | -38 | A | 858 | |||
16 | A | 686 | 657 | 32 | A | 625 | |||
17 | A | 542 | 520 | -28 | A | 548 | |||
18 | A | 525 | 504 | -3 | A | 507 | |||
19 | A | 426 | 409 | -18 | A | 427 | |||
20 | A | 196 | 188 | -71 | A | 259 | |||
21 | A | 18 | 17 | 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.