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' | 3045 | 2916 | -0 | A1' | 2916 | |||
2 | A1' | 2356 | 2256 | 16 | A1' | 2240 | |||
3 | A1' | 1452 | 1390 | 10 | A1' | 1380 | |||
4 | A1' | 723 | 692 | -33 | A1' | 725 | |||
5 | A1" | 11 | 11 | ||||||
6 | A2" | 3045 | 2916 | -22 | A2" | 2938 | |||
7 | A2" | 1448 | 1387 | 5 | A2" | 1382 | |||
8 | A2" | 1181 | 1131 | -21 | A2" | 1152 | |||
9 | E' | 3116 | 2984 | 11 | E' | 2973 | |||
10 | E' | 1514 | 1450 | -6 | E' | 1456 | |||
11 | E' | 1074 | 1028 | -26 | E' | 1054 | |||
12 | E' | 198 | 189 | -24 | E' | 213 | |||
13 | E" | 3117 | 2984 | 18 | E" | 2966 | |||
14 | E" | 1514 | 1449 | 1 | E" | 1448 | |||
15 | E" | 1033 | 989 | -40 | E" | 1029 | |||
16 | E" | 240 | 229 | -142 | E" | 371 |
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.