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 | 3730 | 3590 | 40 | A | 3550 | |||
2 | A | 3585 | 3450 | 0 | A | 3450 | |||
3 | A | 3145 | 3028 | 61 | A | 2967 | |||
4 | A | 3141 | 3024 | 124 | A | 2900 | |||
5 | A | 3059 | 2944 | 84 | A | 2860 | |||
6 | A | 1760 | 1694 | -39 | A | 1733 | |||
7 | A | 1632 | 1571 | -29 | A | 1600 | |||
8 | A | 1509 | 1452 | 19 | A | 1433 | |||
9 | A | 1492 | 1436 | 3 | A | 1433 | |||
10 | A | 1413 | 1360 | -25 | A | 1385 | |||
11 | A | 1347 | 1296 | -23 | A | 1319 | |||
12 | A | 1116 | 1074 | -60 | A | 1134 | |||
13 | A | 1055 | 1015 | -25 | A | 1040 | |||
14 | A | 986 | 949 | -16 | A | 965 | |||
15 | A | 842 | 810 | -48 | A | 858 | |||
16 | A | 666 | 641 | 16 | A | 625 | |||
17 | A | 530 | 510 | -38 | A | 548 | |||
18 | A | 520 | 500 | -7 | A | 507 | |||
19 | A | 419 | 403 | -24 | A | 427 | |||
20 | A | 200 | 192 | -66 | A | 259 | |||
21 | A | 28 | 27 | 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.