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 | 3094 | 3077 | ||||||
2 | A1 | 2948 | 2932 | ||||||
3 | A1 | 1397 | 1389 | ||||||
4 | A1 | 1287 | 1280 | -35 | A1 | 1315 | |||
5 | A1 | 1026 | 1020 | -24 | A1 | 1044 | |||
6 | A1 | 637 | 633 | -45 | A1 | 678 | |||
7 | A1 | 269 | 267 | -17 | A1 | 284 | |||
8 | A2 | 3014 | 2998 | ||||||
9 | A2 | 1358 | 1351 | ||||||
10 | A2 | 837 | 833 | ||||||
11 | A2 | 49 | 49 | ||||||
12 | B1 | 3016 | 2999 | ||||||
13 | B1 | 1391 | 1383 | ||||||
14 | B1 | 790 | 786 | ||||||
15 | B1 | 109 | 109 | -63 | B1 | 172 | |||
16 | B2 | 3092 | 3075 | ||||||
17 | B2 | 2937 | 2921 | ||||||
18 | B2 | 1366 | 1358 | ||||||
19 | B2 | 1266 | 1259 | ||||||
20 | B2 | 885 | 881 | ||||||
21 | B2 | 672 | 668 |
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.