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' | 3543 | 3237 | -346 | A' | 3583 | |||
2 | A' | 3432 | 3136 | 85 | A' | 3051 | |||
3 | A' | 3247 | 2967 | 23 | A' | 2944 | |||
4 | A' | 1843 | 1684 | -104 | A' | 1788 | |||
5 | A' | 1617 | 1477 | 47 | A' | 1430 | |||
6 | A' | 1488 | 1360 | -22 | A' | 1382 | |||
7 | A' | 1412 | 1290 | 26 | A' | 1264 | |||
8 | A' | 1234 | 1127 | -55 | A' | 1182 | |||
9 | A' | 1009 | 922 | -67 | A' | 989 | |||
10 | A' | 837 | 765 | -82 | A' | 847 | |||
11 | A' | 492 | 450 | -207 | A' | 657 | |||
12 | A' | 377 | 345 | A' | questionable (581 listed) | ||||
13 | A" | 3408 | 3113 | 117 | A" | 2996 | |||
14 | A" | 1616 | 1476 | 46 | A" | 1430 | |||
15 | A" | 1071 | 979 | -69 | A" | 1048 | |||
16 | A" | 666 | 608 | -34 | A" | 642 | |||
17 | A" | 503 | 460 | -74 | A" | 534 | |||
18 | A" | 37 | 34 | -59 | A" | 93 |
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.