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' | 3188 | 3038 | -5 | A1' | 3043 | |||
2 | A1' | 1132 | 1078 | 95 | A1' | 983 | |||
3 | A2' | 1270 | 1210 | -50 | A2' | 1260 | |||
4 | A2" | 619 | 590 | -120 | A2" | 710 | |||
5 | E1' | 3166 | 3016 | -23 | E1' | 3039 | |||
6 | E1' | 1465 | 1396 | -59 | E1' | 1455 | |||
7 | E1' | 1025 | 976 | -27 | E1' | 1003 | |||
8 | E1" | 436 | 416 | -209 | E1" | 625 | |||
9 | E2' | 3141 | 2993 | -103 | E2' | 3096 | |||
10 | E2' | 1430 | 1363 | -84 | E2' | 1447 | |||
11 | E2' | 1073 | 1022 | 2 | E2' | 1020 | |||
12 | E2' | 828 | 789 | -65 | E2' | 854 | |||
13 | E2" | 653 | 622 | -64 | E2" | 686 | |||
14 | E2" | 109 | 104 | -496 | 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.