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 | 3139 | 3110 | 109 | A | 3001 | 11 | ||
2 | A | 3040 | 3012 | 57 | A | 2955 | |||
3 | A | 2862 | 2836 | 5 | A | 2831 | 2 | ||
4 | A | 1679 | 1664 | -89 | A | 1753 | 3 | ||
5 | A | 1442 | 1429 | 12 | A | 1417 | 4 | ||
6 | A | 1391 | 1378 | 0 | A | 1378 | 5 | ||
7 | A | 1217 | 1206 | -37 | A | 1243 | 6 | ||
8 | A | 1150 | 1139 | -24 | A | 1163 | 12 | ||
9 | A | 1004 | 995 | -41 | A | 1036 | 7 | ||
10 | A | 977 | 968 | -52 | A | 1020 | 13 | ||
11 | A | 770 | 763 | -43 | A | 806 | 14 | ||
12 | A | 648 | 643 | -99 | A | 742 | 8 | ||
13 | A | 431 | 428 | -36 | A | 464 | 9 | ||
14 | A | 278 | 276 | -16 | A | 292 | 10 | ||
15 | A | 67 | 67 | 40 | 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.