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' | 3606 | 3466 | 19 | A' | 3447 | |||
2 | A' | 3296 | 3168 | 66 | A' | 3102 | |||
3 | A' | 1442 | 1386 | -55 | A' | 1441 | |||
4 | A' | 1367 | 1313 | -71 | A' | 1384 | |||
5 | A' | 1221 | 1174 | -85 | A' | 1259 | |||
6 | A' | 1131 | 1087 | -72 | A' | 1159 | |||
7 | A' | 1061 | 1020 | -64 | A' | 1084 | |||
8 | A' | 1001 | 962 | -53 | A' | 1015 | |||
9 | A' | 969 | 931 | -71 | A' | 1002 | |||
10 | A' | 848 | 815 | -154 | A' | 969 | |||
11 | A' | 725 | 697 | -228 | A' | 925 | |||
12 | A" | 912 | 876 | -30 | A" | 906 | |||
13 | A" | 674 | 648 | -15 | A" | 663 | |||
14 | A" | 659 | 634 | -24 | A" | 658 | |||
15 | A" | 586 | 563 | -15 | A" | 578 |
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.