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' | 3592 | 3417 | -30 | A' | 3447 | |||
2 | A' | 3337 | 3174 | 72 | A' | 3102 | |||
3 | A' | 1413 | 1344 | -97 | A' | 1441 | |||
4 | A' | 1373 | 1306 | -78 | A' | 1384 | |||
5 | A' | 1196 | 1138 | -121 | A' | 1259 | |||
6 | A' | 1123 | 1068 | -91 | A' | 1159 | |||
7 | A' | 987 | 939 | -145 | A' | 1084 | |||
8 | A' | 977 | 930 | -85 | A' | 1015 | |||
9 | A' | 910 | 866 | -136 | A' | 1002 | |||
10 | A' | 811 | 772 | -197 | A' | 969 | |||
11 | A' | 738 | 702 | -223 | A' | 925 | |||
12 | A" | 885 | 842 | -64 | A" | 906 | |||
13 | A" | 682 | 649 | -14 | A" | 663 | |||
14 | A" | 669 | 636 | -22 | A" | 658 | |||
15 | A" | 614 | 584 | 6 | 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.