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' | 3258 | 3065 | 22 | A1' | 3043 | |||
2 | A1' | 1153 | 1084 | 101 | A1' | 983 | |||
3 | A2' | 1298 | 1221 | -39 | A2' | 1260 | |||
4 | A2" | 624 | 587 | -123 | A2" | 710 | |||
5 | E1' | 3236 | 3044 | 5 | E1' | 3039 | |||
6 | E1' | 1486 | 1398 | -57 | E1' | 1455 | |||
7 | E1' | 1039 | 977 | -26 | E1' | 1003 | |||
8 | E1" | 557 | 524 | -101 | E1" | 625 | |||
9 | E2' | 3212 | 3021 | -75 | E2' | 3096 | |||
10 | E2' | 1449 | 1363 | -84 | E2' | 1447 | |||
11 | E2' | 1091 | 1026 | 6 | E2' | 1020 | |||
12 | E2' | 842 | 792 | -62 | E2' | 854 | |||
13 | E2" | 685 | 644 | -42 | E2" | 686 | |||
14 | E2" | 491 | 462 | -138 | 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.