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 | 3089 | 3046 | ||||||
2 | A1 | 2985 | 2944 | 53 | A1 | 2891 | |||
3 | A1 | 1486 | 1466 | 45 | A1 | 1421 | |||
4 | A1 | 1342 | 1323 | 19 | A1 | 1304 | |||
5 | A1 | 986 | 973 | 27 | A1 | 946 | |||
6 | A1 | 598 | 590 | -60 | A1 | 650 | |||
7 | A1 | 275 | 271 | -28 | A1 | 299 | |||
8 | A2 | 3104 | 3061 | A2 | |||||
9 | A2 | 1457 | 1437 | 16 | A2 | 1421 | |||
10 | A2 | 821 | 810 | A2 | |||||
11 | A2 | 159 | 157 | A2 | |||||
12 | E | 3104 | 3062 | 96 | E | 2966 | |||
13 | E | 3088 | 3046 | 94 | E | 2952 | |||
14 | E | 2987 | 2946 | 55 | E | 2891 | |||
15 | E | 1475 | 1454 | 33 | E | 1421 | |||
16 | E | 1467 | 1447 | 26 | E | 1421 | |||
17 | E | 1313 | 1294 | 2 | E | 1292 | |||
18 | E | 972 | 959 | 13 | E | 946 | |||
19 | E | 856 | 844 | -87 | E | 931 | |||
20 | E | 662 | 653 | -51 | E | 704 | |||
21 | E | 234 | 231 | E | |||||
22 | E | 185 | 182 | -77 | 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.