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' | 3160 | 3043 | 43 | A1' | 3000 | |||
2 | A1' | 1850 | 1782 | -18 | A1' | 1800 | |||
3 | A1' | 1491 | 1436 | 14 | A1' | 1422 | |||
4 | A1' | 778 | 749 | -30 | A1' | 779 | |||
5 | A1' | 715 | 689 | ||||||
6 | A2' | 3254 | 3134 | ||||||
7 | A2' | 1096 | 1056 | ||||||
8 | A2' | 492 | 474 | ||||||
9 | A2" | 652 | 628 | -257 | A2" | 885 | |||
10 | A2" | 65 | 62 | -150 | A2" | 212 | |||
11 | E' | 3255 | 3134 | 39 | E' | 3095 | |||
12 | E' | 3159 | 3042 | 48 | E' | 2994 | |||
13 | E' | 1651 | 1590 | -30 | E' | 1620 | |||
14 | E' | 1454 | 1400 | 2 | E' | 1398 | |||
15 | E' | 1130 | 1088 | -20 | E' | 1108 | |||
16 | E' | 789 | 760 | -19 | E' | 779 | |||
17 | E' | 217 | 209 | -26 | E' | 235 | |||
18 | E" | 742 | 714 | -159 | E" | 873 | |||
19 | E" | 569 | 548 | ||||||
20 | E" | 145i | 139i | -479 | E" | 340 |
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.