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 | 3131 | 3088 | 87 | A | 3001 | 11 | ||
2 | A | 3036 | 2994 | 39 | A | 2955 | |||
3 | A | 2923 | 2883 | 52 | A | 2831 | 2 | ||
4 | A | 1673 | 1650 | -103 | A | 1753 | 3 | ||
5 | A | 1435 | 1416 | -1 | A | 1417 | 4 | ||
6 | A | 1382 | 1363 | -15 | A | 1378 | 5 | ||
7 | A | 1242 | 1225 | -18 | A | 1243 | 6 | ||
8 | A | 1157 | 1141 | -22 | A | 1163 | 12 | ||
9 | A | 1035 | 1021 | -15 | A | 1036 | 7 | ||
10 | A | 995 | 981 | -39 | A | 1020 | 13 | ||
11 | A | 768 | 757 | -49 | A | 806 | 14 | ||
12 | A | 668 | 659 | -83 | A | 742 | 8 | ||
13 | A | 435 | 429 | -35 | A | 464 | 9 | ||
14 | A | 265 | 261 | -31 | A | 292 | 10 | ||
15 | A | 53 | 52 | 25 | 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.