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 | 3228 | 3048 | 47 | A | 3001 | 11 | ||
2 | A | 3139 | 2965 | 10 | A | 2955 | |||
3 | A | 3013 | 2846 | 15 | A | 2831 | 2 | ||
4 | A | 1793 | 1693 | -60 | A | 1753 | 3 | ||
5 | A | 1475 | 1393 | -24 | A | 1417 | 4 | ||
6 | A | 1425 | 1346 | -32 | A | 1378 | 5 | ||
7 | A | 1282 | 1211 | -32 | A | 1243 | 6 | ||
8 | A | 1200 | 1133 | -30 | A | 1163 | 12 | ||
9 | A | 1073 | 1013 | -23 | A | 1036 | 7 | ||
10 | A | 1042 | 984 | -36 | A | 1020 | 13 | ||
11 | A | 846 | 799 | -7 | A | 806 | 14 | ||
12 | A | 725 | 685 | -57 | A | 742 | 8 | ||
13 | A | 464 | 438 | -26 | A | 464 | 9 | ||
14 | A | 290 | 274 | -18 | A | 292 | 10 | ||
15 | A | 61 | 58 | 31 | 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.