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 | 3125 | 3080 | ||||||
2 | A1 | 2977 | 2934 | ||||||
3 | A1 | 1416 | 1396 | ||||||
4 | A1 | 1318 | 1299 | -16 | A1 | 1315 | |||
5 | A1 | 1045 | 1030 | -14 | A1 | 1044 | |||
6 | A1 | 647 | 638 | -40 | A1 | 678 | |||
7 | A1 | 276 | 272 | -12 | A1 | 284 | |||
8 | A2 | 3046 | 3003 | ||||||
9 | A2 | 1375 | 1355 | ||||||
10 | A2 | 855 | 843 | ||||||
11 | A2 | 66i | 65i | ||||||
12 | B1 | 3049 | 3005 | ||||||
13 | B1 | 1406 | 1386 | ||||||
14 | B1 | 818 | 806 | ||||||
15 | B1 | 114 | 112 | -60 | B1 | 172 | |||
16 | B2 | 3123 | 3078 | ||||||
17 | B2 | 2967 | 2924 | ||||||
18 | B2 | 1384 | 1364 | ||||||
19 | B2 | 1293 | 1275 | ||||||
20 | B2 | 908 | 894 | ||||||
21 | B2 | 679 | 670 |
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.