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' | 3199 | 3030 | -13 | A1' | 3043 | |||
2 | A1' | 1157 | 1095 | 112 | A1' | 983 | |||
3 | A2' | 1272 | 1205 | -55 | A2' | 1260 | |||
4 | A2" | 626 | 593 | -117 | A2" | 710 | |||
5 | E1' | 3175 | 3007 | -32 | E1' | 3039 | |||
6 | E1' | 1478 | 1400 | -55 | E1' | 1455 | |||
7 | E1' | 1029 | 974 | -29 | E1' | 1003 | |||
8 | E1" | 500 | 473 | -152 | E1" | 625 | |||
9 | E2' | 3149 | 2982 | -114 | E2' | 3096 | |||
10 | E2' | 1453 | 1376 | -71 | E2' | 1447 | |||
11 | E2' | 1076 | 1019 | -1 | E2' | 1020 | |||
12 | E2' | 839 | 795 | -59 | E2' | 854 | |||
13 | E2" | 678 | 642 | -44 | E2" | 686 | |||
14 | E2" | 476 | 450 | -150 | E2" | 600 |
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.