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 | 3337 | 2852 | -149 | A | 3001 | 11 | ||
2 | A | 3259 | 2785 | -170 | A | 2955 | |||
3 | A | 3181 | 2718 | -113 | A | 2831 | 2 | ||
4 | A | 2034 | 1739 | -14 | A | 1753 | 3 | ||
5 | A | 1582 | 1352 | -65 | A | 1417 | 4 | ||
6 | A | 1537 | 1314 | -64 | A | 1378 | 5 | ||
7 | A | 1404 | 1199 | -44 | A | 1243 | 6 | ||
8 | A | 1313 | 1122 | -41 | A | 1163 | 12 | ||
9 | A | 1146 | 979 | -57 | A | 1036 | 7 | ||
10 | A | 1128 | 964 | -56 | A | 1020 | 13 | ||
11 | A | 877 | 749 | -57 | A | 806 | 14 | ||
12 | A | 769 | 657 | -85 | A | 742 | 8 | ||
13 | A | 494 | 422 | -42 | A | 464 | 9 | ||
14 | A | 305 | 260 | -32 | A | 292 | 10 | ||
15 | A | 48 | 41 | 14 | A | 27 | 15 |
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.