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' | 3485 | 3453 | 6 | A' | 3447 | |||
2 | A' | 3246 | 3216 | 114 | A' | 3102 | |||
3 | A' | 1371 | 1359 | -82 | A' | 1441 | |||
4 | A' | 1314 | 1302 | -82 | A' | 1384 | |||
5 | A' | 1164 | 1153 | -106 | A' | 1259 | |||
6 | A' | 1107 | 1097 | -62 | A' | 1159 | |||
7 | A' | 1017 | 1008 | -76 | A' | 1084 | |||
8 | A' | 970 | 961 | -54 | A' | 1015 | |||
9 | A' | 934 | 926 | -76 | A' | 1002 | |||
10 | A' | 803 | 795 | -174 | A' | 969 | |||
11 | A' | 731 | 725 | -200 | A' | 925 | |||
12 | A" | 866 | 858 | -48 | A" | 906 | |||
13 | A" | 659 | 653 | -10 | A" | 663 | |||
14 | A" | 651 | 645 | -13 | A" | 658 | |||
15 | A" | 596 | 591 | 13 | 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.