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' | 3191 | 3097 | 70 | A' | 3027 | |||
2 | A' | 3092 | 3002 | 47 | A' | 2955 | |||
3 | A' | 2376 | 2306 | -24 | A' | 2330 | |||
4 | A' | 1530 | 1485 | 38 | A' | 1447 | |||
5 | A' | 1366 | 1326 | 38 | A' | 1288 | |||
6 | A' | 1030 | 999 | 19 | A' | 980 | |||
7 | A' | 739 | 717 | 5 | A' | 712 | |||
8 | A' | 584 | 567 | -23 | A' | 590 | |||
9 | A" | 3201 | 3107 | 75 | A" | 3032 | |||
10 | A" | 1522 | 1477 | 44 | A" | 1433 | |||
11 | A" | 933 | 905 | -16 | A" | 921 | |||
12 | A" | 217 | 211 | 66 | A" | 145 |
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.