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 | 3163 | 3028 | ||||||
2 | A1 | 3021 | 2892 | ||||||
3 | A1 | 1434 | 1373 | ||||||
4 | A1 | 1334 | 1277 | -38 | A1 | 1315 | |||
5 | A1 | 1056 | 1011 | -33 | A1 | 1044 | |||
6 | A1 | 696 | 666 | -12 | A1 | 678 | |||
7 | A1 | 282 | 270 | -14 | A1 | 284 | |||
8 | A2 | 3095 | 2963 | ||||||
9 | A2 | 1402 | 1342 | ||||||
10 | A2 | 864 | 827 | ||||||
11 | A2 | 70 | 67 | ||||||
12 | B1 | 3097 | 2965 | ||||||
13 | B1 | 1432 | 1371 | ||||||
14 | B1 | 814 | 779 | ||||||
15 | B1 | 131 | 125 | -47 | B1 | 172 | |||
16 | B2 | 3161 | 3026 | ||||||
17 | B2 | 3012 | 2884 | ||||||
18 | B2 | 1404 | 1344 | ||||||
19 | B2 | 1313 | 1257 | ||||||
20 | B2 | 910 | 871 | ||||||
21 | B2 | 739 | 707 |
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.