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 | 3161 | 3117 | ||||||
2 | A1 | 2989 | 2948 | ||||||
3 | A1 | 1436 | 1416 | ||||||
4 | A1 | 1354 | 1335 | 20 | A1 | 1315 | |||
5 | A1 | 1066 | 1051 | 7 | A1 | 1044 | |||
6 | A1 | 602 | 594 | -84 | A1 | 678 | |||
7 | A1 | 248 | 245 | -39 | A1 | 284 | |||
8 | A2 | 3077 | 3034 | ||||||
9 | A2 | 1395 | 1376 | ||||||
10 | A2 | 907 | 894 | ||||||
11 | A2 | 48i | 48i | ||||||
12 | B1 | 3077 | 3035 | ||||||
13 | B1 | 1424 | 1405 | ||||||
14 | B1 | 871 | 859 | ||||||
15 | B1 | 76 | 75 | -97 | B1 | 172 | |||
16 | B2 | 3158 | 3115 | ||||||
17 | B2 | 2979 | 2938 | ||||||
18 | B2 | 1402 | 1383 | ||||||
19 | B2 | 1334 | 1316 | ||||||
20 | B2 | 946 | 933 | ||||||
21 | B2 | 630 | 621 |
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.