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 | 3152 | 2992 | ||||||
2 | A1 | 3068 | 2912 | 21 | A1 | 2891 | |||
3 | A1 | 1535 | 1457 | 36 | A1 | 1421 | |||
4 | A1 | 1398 | 1327 | 23 | A1 | 1304 | |||
5 | A1 | 1013 | 961 | 15 | A1 | 946 | |||
6 | A1 | 658 | 624 | -26 | A1 | 650 | |||
7 | A1 | 296 | 281 | -18 | A1 | 299 | |||
8 | A2 | 3166 | 3005 | A2 | |||||
9 | A2 | 1510 | 1433 | 12 | A2 | 1421 | |||
10 | A2 | 820 | 778 | A2 | |||||
11 | A2 | 182 | 172 | A2 | |||||
12 | E | 3166 | 3005 | 39 | E | 2966 | |||
13 | E | 3152 | 2992 | 40 | E | 2952 | |||
14 | E | 3070 | 2914 | 23 | E | 2891 | |||
15 | E | 1526 | 1448 | 27 | E | 1421 | |||
16 | E | 1515 | 1438 | 17 | E | 1421 | |||
17 | E | 1372 | 1303 | 11 | E | 1292 | |||
18 | E | 993 | 943 | -3 | E | 946 | |||
19 | E | 872 | 827 | -104 | E | 931 | |||
20 | E | 718 | 681 | -23 | E | 704 | |||
21 | E | 252 | 240 | E | |||||
22 | E | 208 | 197 | -62 | E | 259 |
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.