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 | A1 | 3124 | 3009 | ||||||
2 | A1 | 3034 | 2922 | 31 | A1 | 2891 | |||
3 | A1 | 1479 | 1425 | 4 | A1 | 1421 | |||
4 | A1 | 1362 | 1312 | 8 | A1 | 1304 | |||
5 | A1 | 979 | 943 | -3 | A1 | 946 | |||
6 | A1 | 654 | 630 | -20 | A1 | 650 | |||
7 | A1 | 290 | 279 | -20 | A1 | 299 | |||
8 | A2 | 3136 | 3020 | A2 | |||||
9 | A2 | 1461 | 1407 | -14 | A2 | 1421 | |||
10 | A2 | 788 | 759 | A2 | |||||
11 | A2 | 18 | 17 | A2 | |||||
12 | E | 3136 | 3021 | 55 | E | 2966 | |||
13 | E | 3123 | 3008 | 56 | E | 2952 | |||
14 | E | 3035 | 2923 | 32 | E | 2891 | |||
15 | E | 1479 | 1424 | 3 | E | 1421 | |||
16 | E | 1460 | 1406 | -15 | E | 1421 | |||
17 | E | 1334 | 1285 | -7 | E | 1292 | |||
18 | E | 961 | 926 | -20 | E | 946 | |||
19 | E | 845 | 814 | -117 | E | 931 | |||
20 | E | 710 | 684 | -20 | E | 704 | |||
21 | E | 249 | 240 | E | |||||
22 | E | 177 | 170 | -89 | E | 259 |
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.