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 | A1 | 3191 | 3059 | ||||||
2 | A1 | 3039 | 2913 | ||||||
3 | A1 | 1463 | 1403 | ||||||
4 | A1 | 1371 | 1314 | -1 | A1 | 1315 | |||
5 | A1 | 1080 | 1035 | -9 | A1 | 1044 | |||
6 | A1 | 668 | 641 | -37 | A1 | 678 | |||
7 | A1 | 272 | 261 | -23 | A1 | 284 | |||
8 | A2 | 3119 | 2991 | ||||||
9 | A2 | 1432 | 1373 | ||||||
10 | A2 | 893 | 857 | ||||||
11 | A2 | 48 | 46 | ||||||
12 | B1 | 3120 | 2991 | ||||||
13 | B1 | 1461 | 1400 | ||||||
14 | B1 | 850 | 815 | ||||||
15 | B1 | 119 | 114 | -58 | B1 | 172 | |||
16 | B2 | 3190 | 3058 | ||||||
17 | B2 | 3030 | 2905 | ||||||
18 | B2 | 1432 | 1373 | ||||||
19 | B2 | 1349 | 1293 | ||||||
20 | B2 | 937 | 898 | ||||||
21 | B2 | 708 | 679 |
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.