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 | 3133 | 3015 | ||||||
2 | A1 | 3036 | 2921 | 30 | A1 | 2891 | |||
3 | A1 | 1448 | 1393 | -28 | A1 | 1421 | |||
4 | A1 | 1302 | 1253 | -51 | A1 | 1304 | |||
5 | A1 | 954 | 918 | -28 | A1 | 946 | |||
6 | A1 | 655 | 630 | -20 | A1 | 650 | |||
7 | A1 | 294 | 283 | -16 | A1 | 299 | |||
8 | A2 | 3151 | 3032 | A2 | |||||
9 | A2 | 1418 | 1365 | -56 | A2 | 1421 | |||
10 | A2 | 770 | 741 | A2 | |||||
11 | A2 | 166 | 159 | A2 | |||||
12 | E | 3151 | 3032 | 66 | E | 2966 | |||
13 | E | 3134 | 3016 | 64 | E | 2952 | |||
14 | E | 3038 | 2923 | 32 | E | 2891 | |||
15 | E | 1436 | 1382 | -39 | E | 1421 | |||
16 | E | 1425 | 1371 | -50 | E | 1421 | |||
17 | E | 1275 | 1227 | -65 | E | 1292 | |||
18 | E | 942 | 906 | -40 | E | 946 | |||
19 | E | 819 | 788 | -143 | E | 931 | |||
20 | E | 714 | 687 | -17 | E | 704 | |||
21 | E | 249 | 240 | E | |||||
22 | E | 206 | 198 | -61 | 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.