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 | 2986 | 2934 | 25 | A1 | 2909 | |||
2 | A1 | 1415 | 1391 | 10 | A1 | 1381 | |||
3 | A1 | 718 | 706 | -27 | A1 | 733 | |||
4 | A2 | 244 | 240 | 42 | A2 | 198 | |||
5 | E | 3054 | 3002 | 47 | E | 2955 | |||
6 | E | 1471 | 1446 | -5 | E | 1451 | |||
7 | E | 1076 | 1057 | 58 | E | 999 | |||
8 | E | 337 | 331 | -4 | E | 335 | |||
9 | T1 | 3053 | 3001 | 26 | T1 | 2975 | |||
10 | T1 | 1464 | 1439 | -22 | T1 | 1461 | |||
11 | T1 | 950 | 934 | 2 | T1 | 932 | |||
12 | T1 | 318 | 313 | 110 | T1 | 203 | |||
13 | T2 | 3059 | 3006 | 47 | T2 | 2959 | |||
14 | T2 | 2976 | 2925 | 49 | T2 | 2876 | |||
15 | T2 | 1502 | 1476 | 1 | T2 | 1475 | |||
16 | T2 | 1374 | 1350 | -22 | T2 | 1372 | |||
17 | T2 | 1250 | 1228 | -28 | T2 | 1256 | |||
18 | T2 | 918 | 903 | -22 | T2 | 925 | |||
19 | T2 | 425 | 417 | -1 | 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.