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 | 3192 | 3053 | ||||||
2 | A1 | 3045 | 2914 | ||||||
3 | A1 | 1443 | 1380 | ||||||
4 | A1 | 1354 | 1296 | -19 | A1 | 1315 | |||
5 | A1 | 1073 | 1026 | -18 | A1 | 1044 | |||
6 | A1 | 692 | 662 | -16 | A1 | 678 | |||
7 | A1 | 282 | 269 | -15 | A1 | 284 | |||
8 | A2 | 3126 | 2991 | ||||||
9 | A2 | 1412 | 1350 | ||||||
10 | A2 | 882 | 844 | ||||||
11 | A2 | 18 | 18 | ||||||
12 | B1 | 3128 | 2993 | ||||||
13 | B1 | 1439 | 1377 | ||||||
14 | B1 | 840 | 804 | ||||||
15 | B1 | 121 | 116 | -56 | B1 | 172 | |||
16 | B2 | 3190 | 3052 | ||||||
17 | B2 | 3038 | 2906 | ||||||
18 | B2 | 1412 | 1351 | ||||||
19 | B2 | 1331 | 1273 | ||||||
20 | B2 | 931 | 891 | ||||||
21 | B2 | 732 | 700 |
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.