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 | 3006 | 2895 | -14 | A1 | 2909 | |||
2 | A1 | 1472 | 1418 | 37 | A1 | 1381 | |||
3 | A1 | 717 | 691 | -42 | A1 | 733 | |||
4 | A2 | 153 | 148 | -50 | A2 | 198 | |||
5 | E | 3103 | 2989 | 34 | E | 2955 | |||
6 | E | 1531 | 1475 | 24 | E | 1451 | |||
7 | E | 1113 | 1072 | 73 | E | 999 | |||
8 | E | 329 | 317 | -18 | E | 335 | |||
9 | T1 | 3099 | 2985 | 10 | T1 | 2975 | |||
10 | T1 | 1522 | 1466 | 5 | T1 | 1461 | |||
11 | T1 | 983 | 947 | 15 | T1 | 932 | |||
12 | T1 | 257 | 248 | 45 | T1 | 203 | |||
13 | T2 | 3109 | 2995 | 36 | T2 | 2959 | |||
14 | T2 | 3000 | 2889 | 13 | T2 | 2876 | |||
15 | T2 | 1551 | 1493 | 18 | T2 | 1475 | |||
16 | T2 | 1439 | 1386 | 14 | T2 | 1372 | |||
17 | T2 | 1309 | 1260 | 4 | T2 | 1256 | |||
18 | T2 | 943 | 908 | -17 | T2 | 925 | |||
19 | T2 | 419 | 403 | -15 | 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.