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 | 3051 | 3034 | ||||||
2 | A1 | 2954 | 2936 | 45 | A1 | 2891 | |||
3 | A1 | 1404 | 1395 | -26 | A1 | 1421 | |||
4 | A1 | 1257 | 1249 | -55 | A1 | 1304 | |||
5 | A1 | 926 | 920 | -26 | A1 | 946 | |||
6 | A1 | 627 | 623 | -27 | A1 | 650 | |||
7 | A1 | 281 | 279 | -20 | A1 | 299 | |||
8 | A2 | 3069 | 3051 | A2 | |||||
9 | A2 | 1377 | 1369 | -52 | A2 | 1421 | |||
10 | A2 | 749 | 745 | A2 | |||||
11 | A2 | 180 | 179 | A2 | |||||
12 | E | 3068 | 3051 | 85 | E | 2966 | |||
13 | E | 3052 | 3035 | 83 | E | 2952 | |||
14 | E | 2956 | 2939 | 48 | E | 2891 | |||
15 | E | 1393 | 1385 | -36 | E | 1421 | |||
16 | E | 1383 | 1375 | -46 | E | 1421 | |||
17 | E | 1230 | 1223 | -69 | E | 1292 | |||
18 | E | 910 | 905 | -41 | E | 946 | |||
19 | E | 796 | 792 | -139 | E | 931 | |||
20 | E | 681 | 677 | -27 | E | 704 | |||
21 | E | 240 | 239 | E | |||||
22 | E | 200 | 199 | -60 | 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.