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 | 3201 | 3201 | ||||||
2 | A1 | 3058 | 3058 | ||||||
3 | A1 | 1475 | 1475 | ||||||
4 | A1 | 1398 | 1398 | 83 | A1 | 1315 | |||
5 | A1 | 1096 | 1096 | 52 | A1 | 1044 | |||
6 | A1 | 680 | 680 | 2 | A1 | 678 | |||
7 | A1 | 286 | 286 | 2 | A1 | 284 | |||
8 | A2 | 3138 | 3138 | ||||||
9 | A2 | 1447 | 1447 | ||||||
10 | A2 | 917 | 917 | ||||||
11 | A2 | 46 | 46 | ||||||
12 | B1 | 3139 | 3139 | ||||||
13 | B1 | 1474 | 1474 | ||||||
14 | B1 | 879 | 879 | ||||||
15 | B1 | 129 | 129 | -43 | B1 | 172 | |||
16 | B2 | 3200 | 3200 | ||||||
17 | B2 | 3052 | 3052 | ||||||
18 | B2 | 1445 | 1445 | ||||||
19 | B2 | 1375 | 1375 | ||||||
20 | B2 | 959 | 959 | ||||||
21 | B2 | 719 | 719 |
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.