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' | 3651 | 3509 | -74 | A' | 3583 | |||
2 | A' | 3204 | 3080 | 29 | A' | 3051 | |||
3 | A' | 3072 | 2953 | 9 | A' | 2944 | |||
4 | A' | 1726 | 1659 | -129 | A' | 1788 | |||
5 | A' | 1497 | 1439 | 9 | A' | 1430 | |||
6 | A' | 1438 | 1382 | -0 | A' | 1382 | |||
7 | A' | 1336 | 1284 | 20 | A' | 1264 | |||
8 | A' | 1169 | 1124 | -58 | A' | 1182 | |||
9 | A' | 1000 | 961 | -28 | A' | 989 | |||
10 | A' | 849 | 816 | -31 | A' | 847 | |||
11 | A' | 554 | 533 | -124 | A' | 657 | |||
12 | A' | 415 | 399 | A' | questionable (581 listed) | ||||
13 | A" | 3155 | 3033 | 37 | A" | 2996 | |||
14 | A" | 1499 | 1441 | 11 | A" | 1430 | |||
15 | A" | 1088 | 1046 | -2 | A" | 1048 | |||
16 | A" | 653 | 628 | -14 | A" | 642 | |||
17 | A" | 542 | 521 | -13 | A" | 534 | |||
18 | A" | 74 | 71 | -22 | 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.