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 | 3235 | 2940 | ||||||
2 | A1 | 3161 | 2872 | -19 | A1 | 2891 | |||
3 | A1 | 1599 | 1453 | 32 | A1 | 1421 | |||
4 | A1 | 1465 | 1331 | 27 | A1 | 1304 | |||
5 | A1 | 1059 | 962 | 16 | A1 | 946 | |||
6 | A1 | 687 | 624 | -26 | A1 | 650 | |||
7 | A1 | 310 | 281 | -18 | A1 | 299 | |||
8 | A2 | 3241 | 2945 | A2 | |||||
9 | A2 | 1579 | 1435 | 14 | A2 | 1421 | |||
10 | A2 | 857 | 779 | A2 | |||||
11 | A2 | 179 | 163 | A2 | |||||
12 | E | 3243 | 2947 | -19 | E | 2966 | |||
13 | E | 3233 | 2937 | -15 | E | 2952 | |||
14 | E | 3160 | 2871 | -20 | E | 2891 | |||
15 | E | 1593 | 1448 | 27 | E | 1421 | |||
16 | E | 1582 | 1437 | 16 | E | 1421 | |||
17 | E | 1443 | 1311 | 19 | E | 1292 | |||
18 | E | 1039 | 944 | -2 | E | 946 | |||
19 | E | 911 | 827 | -104 | E | 931 | |||
20 | E | 749 | 681 | -23 | E | 704 | |||
21 | E | 263 | 239 | E | |||||
22 | E | 214 | 194 | -65 | 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.