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 | 3204 | 3074 | ||||||
2 | A1 | 3057 | 2933 | ||||||
3 | A1 | 1493 | 1433 | ||||||
4 | A1 | 1435 | 1377 | 62 | A1 | 1315 | |||
5 | A1 | 1106 | 1061 | 17 | A1 | 1044 | |||
6 | A1 | 586 | 563 | -115 | A1 | 678 | |||
7 | A1 | 247 | 237 | -47 | A1 | 284 | |||
8 | A2 | 3161 | 3033 | ||||||
9 | A2 | 1481 | 1421 | ||||||
10 | A2 | 969 | 930 | ||||||
11 | A2 | 43 | 41 | ||||||
12 | B1 | 3161 | 3033 | ||||||
13 | B1 | 1497 | 1436 | ||||||
14 | B1 | 943 | 905 | ||||||
15 | B1 | 107 | 102 | -70 | B1 | 172 | |||
16 | B2 | 3203 | 3073 | ||||||
17 | B2 | 3056 | 2932 | ||||||
18 | B2 | 1474 | 1414 | ||||||
19 | B2 | 1415 | 1358 | ||||||
20 | B2 | 999 | 959 | ||||||
21 | B2 | 633 | 607 |
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.