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 | 3181 | 3043 | 42 | A | 3001 | 11 | ||
2 | A | 3102 | 2967 | 12 | A | 2955 | |||
3 | A | 2949 | 2821 | -10 | A | 2831 | 2 | ||
4 | A | 1853 | 1772 | 19 | A | 1753 | 3 | ||
5 | A | 1453 | 1390 | -27 | A | 1417 | 4 | ||
6 | A | 1406 | 1345 | -33 | A | 1378 | 5 | ||
7 | A | 1270 | 1215 | -28 | A | 1243 | 6 | ||
8 | A | 1198 | 1146 | -17 | A | 1163 | 12 | ||
9 | A | 1050 | 1005 | -31 | A | 1036 | 7 | ||
10 | A | 1032 | 987 | -33 | A | 1020 | 13 | ||
11 | A | 821 | 786 | -20 | A | 806 | 14 | ||
12 | A | 705 | 674 | -68 | A | 742 | 8 | ||
13 | A | 464 | 444 | -20 | A | 464 | 9 | ||
14 | A | 281 | 269 | -23 | A | 292 | 10 | ||
15 | A | 48 | 46 | 19 | 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.