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 | 3189 | 3189 | ||||||
2 | A1 | 3041 | 3041 | ||||||
3 | A1 | 1437 | 1437 | ||||||
4 | A1 | 1334 | 1334 | 19 | A1 | 1315 | |||
5 | A1 | 1056 | 1056 | 12 | A1 | 1044 | |||
6 | A1 | 712 | 712 | 34 | A1 | 678 | |||
7 | A1 | 280 | 280 | -4 | A1 | 284 | |||
8 | A2 | 3116 | 3116 | ||||||
9 | A2 | 1404 | 1404 | ||||||
10 | A2 | 861 | 861 | ||||||
11 | A2 | 52 | 52 | ||||||
12 | B1 | 3118 | 3118 | ||||||
13 | B1 | 1434 | 1434 | ||||||
14 | B1 | 808 | 808 | ||||||
15 | B1 | 125 | 125 | -47 | B1 | 172 | |||
16 | B2 | 3188 | 3188 | ||||||
17 | B2 | 3031 | 3031 | ||||||
18 | B2 | 1406 | 1406 | ||||||
19 | B2 | 1314 | 1314 | ||||||
20 | B2 | 910 | 910 | ||||||
21 | B2 | 752 | 752 |
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.