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 | 3181 | 3181 | ||||||
2 | A1 | 3006 | 3006 | ||||||
3 | A1 | 1454 | 1454 | ||||||
4 | A1 | 1370 | 1370 | 55 | A1 | 1315 | |||
5 | A1 | 1074 | 1074 | 30 | A1 | 1044 | |||
6 | A1 | 567 | 567 | -111 | A1 | 678 | |||
7 | A1 | 247 | 247 | -37 | A1 | 284 | |||
8 | A2 | 3101 | 3101 | ||||||
9 | A2 | 1421 | 1421 | ||||||
10 | A2 | 919 | 919 | ||||||
11 | A2 | 55i | 55i | ||||||
12 | B1 | 3102 | 3102 | ||||||
13 | B1 | 1448 | 1448 | ||||||
14 | B1 | 885 | 885 | ||||||
15 | B1 | 81 | 81 | -91 | B1 | 172 | |||
16 | B2 | 3178 | 3178 | ||||||
17 | B2 | 2998 | 2998 | ||||||
18 | B2 | 1424 | 1424 | ||||||
19 | B2 | 1351 | 1351 | ||||||
20 | B2 | 958 | 958 | ||||||
21 | B2 | 591 | 591 |
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.