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 | 3144 | 3024 | ||||||
2 | A1 | 3049 | 2933 | 42 | A1 | 2891 | |||
3 | A1 | 1531 | 1473 | 52 | A1 | 1421 | |||
4 | A1 | 1388 | 1336 | 32 | A1 | 1304 | |||
5 | A1 | 1016 | 977 | 31 | A1 | 946 | |||
6 | A1 | 604 | 581 | -69 | A1 | 650 | |||
7 | A1 | 283 | 272 | -27 | A1 | 299 | |||
8 | A2 | 3156 | 3036 | A2 | |||||
9 | A2 | 1505 | 1448 | 27 | A2 | 1421 | |||
10 | A2 | 847 | 814 | A2 | |||||
11 | A2 | 164 | 158 | A2 | |||||
12 | E | 3157 | 3037 | 71 | E | 2966 | |||
13 | E | 3143 | 3023 | 71 | E | 2952 | |||
14 | E | 3050 | 2934 | 43 | E | 2891 | |||
15 | E | 1521 | 1463 | 42 | E | 1421 | |||
16 | E | 1513 | 1456 | 35 | E | 1421 | |||
17 | E | 1361 | 1309 | 17 | E | 1292 | |||
18 | E | 1000 | 962 | 16 | E | 946 | |||
19 | E | 884 | 850 | -81 | E | 931 | |||
20 | E | 669 | 644 | -60 | E | 704 | |||
21 | E | 240 | 231 | E | |||||
22 | E | 188 | 181 | -78 | 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.