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 | 3158 | 3000 | ||||||
2 | A1 | 3060 | 2908 | 17 | A1 | 2891 | |||
3 | A1 | 1491 | 1417 | -4 | A1 | 1421 | |||
4 | A1 | 1369 | 1301 | -3 | A1 | 1304 | |||
5 | A1 | 993 | 943 | -3 | A1 | 946 | |||
6 | A1 | 683 | 649 | -1 | A1 | 650 | |||
7 | A1 | 295 | 281 | -18 | A1 | 299 | |||
8 | A2 | 3173 | 3015 | A2 | |||||
9 | A2 | 1467 | 1394 | -27 | A2 | 1421 | |||
10 | A2 | 798 | 758 | A2 | |||||
11 | A2 | 127 | 121 | A2 | |||||
12 | E | 3173 | 3015 | 49 | E | 2966 | |||
13 | E | 3158 | 3001 | 49 | E | 2952 | |||
14 | E | 3063 | 2910 | 19 | E | 2891 | |||
15 | E | 1486 | 1412 | -9 | E | 1421 | |||
16 | E | 1471 | 1398 | -23 | E | 1421 | |||
17 | E | 1341 | 1274 | -18 | E | 1292 | |||
18 | E | 973 | 924 | -22 | E | 946 | |||
19 | E | 857 | 814 | -117 | E | 931 | |||
20 | E | 738 | 701 | -3 | E | 704 | |||
21 | E | 257 | 244 | E | |||||
22 | E | 198 | 188 | -71 | 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.