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 | 3192 | 3095 | 94 | A | 3001 | 11 | ||
2 | A | 3107 | 3013 | 58 | A | 2955 | |||
3 | A | 2945 | 2857 | 26 | A | 2831 | 2 | ||
4 | A | 1606 | 1558 | -195 | A | 1753 | 3 | ||
5 | A | 1510 | 1465 | 48 | A | 1417 | 4 | ||
6 | A | 1428 | 1385 | 7 | A | 1378 | 5 | ||
7 | A | 1268 | 1230 | -13 | A | 1243 | 6 | ||
8 | A | 1179 | 1143 | -20 | A | 1163 | 12 | ||
9 | A | 1006 | 976 | -60 | A | 1036 | 7 | ||
10 | A | 991 | 961 | -59 | A | 1020 | 13 | ||
11 | A | 790 | 766 | -40 | A | 806 | 14 | ||
12 | A | 651 | 631 | -111 | A | 742 | 8 | ||
13 | A | 430 | 417 | -47 | A | 464 | 9 | ||
14 | A | 281 | 272 | -20 | A | 292 | 10 | ||
15 | A | 76 | 74 | 47 | 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.