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 | 3048 | 2924 | 15 | A1 | 2909 | |||
2 | A1 | 1475 | 1415 | 34 | A1 | 1381 | |||
3 | A1 | 732 | 702 | -31 | A1 | 733 | |||
4 | A2 | 276 | 265 | 67 | A2 | 198 | |||
5 | E | 3117 | 2990 | 35 | E | 2955 | |||
6 | E | 1552 | 1489 | 38 | E | 1451 | |||
7 | E | 1127 | 1082 | 83 | E | 999 | |||
8 | E | 345 | 331 | -4 | E | 335 | |||
9 | T1 | 3115 | 2989 | 14 | T1 | 2975 | |||
10 | T1 | 1544 | 1481 | 20 | T1 | 1461 | |||
11 | T1 | 1002 | 962 | 30 | T1 | 932 | |||
12 | T1 | 333 | 320 | 117 | T1 | 203 | |||
13 | T2 | 3121 | 2995 | 36 | T2 | 2959 | |||
14 | T2 | 3041 | 2918 | 42 | T2 | 2876 | |||
15 | T2 | 1581 | 1516 | 41 | T2 | 1475 | |||
16 | T2 | 1441 | 1382 | 10 | T2 | 1372 | |||
17 | T2 | 1304 | 1251 | -5 | T2 | 1256 | |||
18 | T2 | 953 | 915 | -10 | T2 | 925 | |||
19 | T2 | 423 | 406 | -12 | 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.