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' | 3087 | 3013 | 13 | A1' | 3000 | |||
2 | A1' | 1820 | 1776 | -24 | A1' | 1800 | |||
3 | A1' | 1489 | 1453 | 31 | A1' | 1422 | |||
4 | A1' | 732 | 715 | -64 | A1' | 779 | |||
5 | A1" | 721 | 704 | ||||||
6 | A2' | 3197 | 3120 | ||||||
7 | A2' | 1075 | 1050 | ||||||
8 | A2' | 457 | 446 | ||||||
9 | A2" | 703 | 686 | -199 | A2" | 885 | |||
10 | A2" | 150 | 146 | -66 | A2" | 212 | |||
11 | E' | 3198 | 3121 | 26 | E' | 3095 | |||
12 | E' | 3086 | 3012 | 18 | E' | 2994 | |||
13 | E' | 1611 | 1572 | -48 | E' | 1620 | |||
14 | E' | 1450 | 1415 | 17 | E' | 1398 | |||
15 | E' | 1130 | 1103 | -5 | E' | 1108 | |||
16 | E' | 753 | 735 | -44 | E' | 779 | |||
17 | E' | 213 | 208 | -27 | E' | 235 | |||
18 | E" | 757 | 739 | -134 | E" | 873 | |||
19 | E" | 609 | 594 | ||||||
20 | E" | 124i | 121i | -461 | 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.