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 | 2958 | 2942 | 33 | A1 | 2909 | |||
2 | A1 | 1404 | 1396 | 15 | A1 | 1381 | |||
3 | A1 | 705 | 701 | -32 | A1 | 733 | |||
4 | A2 | 233 | 232 | 34 | A2 | 198 | |||
5 | E | 3013 | 2997 | 42 | E | 2955 | |||
6 | E | 1458 | 1449 | -2 | E | 1451 | |||
7 | E | 1068 | 1062 | 63 | E | 999 | |||
8 | E | 325 | 323 | -12 | E | 335 | |||
9 | T1 | 3012 | 2995 | 20 | T1 | 2975 | |||
10 | T1 | 1450 | 1442 | -19 | T1 | 1461 | |||
11 | T1 | 941 | 935 | 3 | T1 | 932 | |||
12 | T1 | 301 | 300 | 97 | T1 | 203 | |||
13 | T2 | 3018 | 3002 | 43 | T2 | 2959 | |||
14 | T2 | 2949 | 2932 | 56 | T2 | 2876 | |||
15 | T2 | 1486 | 1478 | 3 | T2 | 1475 | |||
16 | T2 | 1362 | 1355 | -17 | T2 | 1372 | |||
17 | T2 | 1233 | 1226 | -30 | T2 | 1256 | |||
18 | T2 | 900 | 895 | -30 | T2 | 925 | |||
19 | T2 | 410 | 408 | -10 | 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.