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 | 3026 | 2936 | 27 | A1 | 2909 | |||
2 | A1 | 1420 | 1377 | -4 | A1 | 1381 | |||
3 | A1 | 735 | 713 | -20 | A1 | 733 | |||
4 | A2 | 229 | 222 | 24 | A2 | 198 | |||
5 | E | 3090 | 2997 | 42 | E | 2955 | |||
6 | E | 1462 | 1418 | -33 | E | 1451 | |||
7 | E | 1080 | 1048 | 49 | E | 999 | |||
8 | E | 334 | 324 | -11 | E | 335 | |||
9 | T1 | 3089 | 2996 | 21 | T1 | 2975 | |||
10 | T1 | 1455 | 1411 | -50 | T1 | 1461 | |||
11 | T1 | 953 | 924 | -8 | T1 | 932 | |||
12 | T1 | 306 | 297 | 94 | T1 | 203 | |||
13 | T2 | 3095 | 3002 | 43 | T2 | 2959 | |||
14 | T2 | 3017 | 2926 | 50 | T2 | 2876 | |||
15 | T2 | 1493 | 1448 | -27 | T2 | 1475 | |||
16 | T2 | 1382 | 1340 | -32 | T2 | 1372 | |||
17 | T2 | 1269 | 1231 | -25 | T2 | 1256 | |||
18 | T2 | 935 | 907 | -18 | T2 | 925 | |||
19 | T2 | 422 | 410 | -8 | 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.