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 | 3641 | 3619 | 69 | A | 3550 | |||
2 | A | 3495 | 3474 | 24 | A | 3450 | |||
3 | A | 3082 | 3063 | 96 | A | 2967 | |||
4 | A | 3073 | 3055 | 155 | A | 2900 | |||
5 | A | 2986 | 2968 | 108 | A | 2860 | |||
6 | A | 1703 | 1693 | -40 | A | 1733 | |||
7 | A | 1558 | 1549 | -51 | A | 1600 | |||
8 | A | 1416 | 1407 | -26 | A | 1433 | |||
9 | A | 1393 | 1385 | -48 | A | 1433 | |||
10 | A | 1327 | 1319 | -66 | A | 1385 | |||
11 | A | 1290 | 1282 | -37 | A | 1319 | |||
12 | A | 1069 | 1063 | -71 | A | 1134 | |||
13 | A | 995 | 989 | -51 | A | 1040 | |||
14 | A | 939 | 933 | -32 | A | 965 | |||
15 | A | 829 | 824 | -34 | A | 858 | |||
16 | A | 650 | 646 | 21 | A | 625 | |||
17 | A | 522 | 519 | -29 | A | 548 | |||
18 | A | 504 | 501 | -6 | A | 507 | |||
19 | A | 414 | 412 | -15 | A | 427 | |||
20 | A | 211 | 210 | -49 | A | 259 | |||
21 | A | 42 | 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.