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 | 2968 | 2932 | 23 | A1 | 2909 | |||
2 | A1 | 1381 | 1364 | -17 | A1 | 1381 | |||
3 | A1 | 721 | 713 | -20 | A1 | 733 | |||
4 | A2 | 247 | 244 | 46 | A2 | 198 | |||
5 | E | 3035 | 2999 | 44 | E | 2955 | |||
6 | E | 1441 | 1424 | -27 | E | 1451 | |||
7 | E | 1056 | 1043 | 44 | E | 999 | |||
8 | E | 327 | 323 | -12 | E | 335 | |||
9 | T1 | 3034 | 2998 | 23 | T1 | 2975 | |||
10 | T1 | 1434 | 1416 | -45 | T1 | 1461 | |||
11 | T1 | 931 | 920 | -12 | T1 | 932 | |||
12 | T1 | 308 | 304 | 101 | T1 | 203 | |||
13 | T2 | 3038 | 3001 | 42 | T2 | 2959 | |||
14 | T2 | 2962 | 2926 | 50 | T2 | 2876 | |||
15 | T2 | 1471 | 1453 | -22 | T2 | 1475 | |||
16 | T2 | 1343 | 1326 | -46 | T2 | 1372 | |||
17 | T2 | 1237 | 1222 | -34 | T2 | 1256 | |||
18 | T2 | 915 | 904 | -21 | T2 | 925 | |||
19 | T2 | 409 | 404 | -14 | 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.