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 | 3034 | 2920 | 11 | A1 | 2909 | |||
2 | A1 | 1448 | 1394 | 13 | A1 | 1381 | |||
3 | A1 | 726 | 699 | -34 | A1 | 733 | |||
4 | A2 | 247 | 237 | 39 | A2 | 198 | |||
5 | E | 3100 | 2984 | 29 | E | 2955 | |||
6 | E | 1511 | 1455 | 4 | E | 1451 | |||
7 | E | 1095 | 1054 | 55 | E | 999 | |||
8 | E | 325 | 313 | -22 | E | 335 | |||
9 | T1 | 3099 | 2983 | 8 | T1 | 2975 | |||
10 | T1 | 1505 | 1448 | -13 | T1 | 1461 | |||
11 | T1 | 961 | 925 | -7 | T1 | 932 | |||
12 | T1 | 309 | 298 | 95 | T1 | 203 | |||
13 | T2 | 3103 | 2986 | 27 | T2 | 2959 | |||
14 | T2 | 3026 | 2912 | 36 | T2 | 2876 | |||
15 | T2 | 1540 | 1482 | 7 | T2 | 1475 | |||
16 | T2 | 1409 | 1356 | -16 | T2 | 1372 | |||
17 | T2 | 1278 | 1230 | -26 | T2 | 1256 | |||
18 | T2 | 935 | 900 | -25 | T2 | 925 | |||
19 | T2 | 406 | 391 | -27 | T2 | 418 |
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.