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 | A | 2066 | 1986 | ||||||
2 | A | 1987 | 1910 | ||||||
3 | A | 1977 | 1900 | ||||||
4 | A | 1972 | 1896 | ||||||
5 | A | 1972 | 1896 | ||||||
6 | A | 662 | 636 | ||||||
7 | A | 641 | 616 | ||||||
8 | A | 641 | 616 | ||||||
9 | A | 551 | 530 | ||||||
10 | A | 529 | 509 | ||||||
11 | A | 529 | 508 | ||||||
12 | A | 498 | 479 | ||||||
13 | A | 489 | 470 | ||||||
14 | A | 489 | 470 | ||||||
15 | A | 443 | 426 | ||||||
16 | A | 420 | 403 | ||||||
17 | A | 371 | 357 | ||||||
18 | A | 371 | 357 | ||||||
19 | A | 366 | 352 | ||||||
20 | A | 337 | 324 | ||||||
21 | A | 115 | 110 | ||||||
22 | A | 115 | 110 | ||||||
23 | A | 113 | 109 | ||||||
24 | A | 109 | 104 | ||||||
25 | A | 86 | 82 | ||||||
26 | A | 86 | 82 | ||||||
27 | A | 50i | 48i |
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.