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 | A' | 3426 | 3130 | 103 | A' | 3027 | |||
2 | A' | 3245 | 2965 | 17 | A' | 2948 | |||
3 | A' | 1895 | 1731 | -87 | A' | 1818 | |||
4 | A' | 1592 | 1455 | 40 | A' | 1415 | |||
5 | A' | 1473 | 1346 | -22 | A' | 1368 | |||
6 | A' | 1148 | 1049 | -59 | A' | 1108 | |||
7 | A' | 984 | 899 | -57 | A' | 956 | |||
8 | A' | 627 | 573 | -31 | A' | 604 | |||
9 | A' | 427 | 390 | -55 | A' | 445 | |||
10 | A' | 314 | 287 | -61 | A' | 348 | |||
11 | A" | 3409 | 3114 | 124 | A" | 2990 | |||
12 | A" | 1586 | 1449 | 18 | A" | 1431 | |||
13 | A" | 1073 | 980 | -52 | A" | 1032 | |||
14 | A" | 473 | 432 | -86 | A" | 518 | |||
15 | A" | 117 | 107 | -59 | A" | 166 |
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.