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 | A' | 3171 | 3171 | 161 | A' | 3010 | |||
2 | A' | 3159 | 3159 | 149 | A' | 3010 | |||
3 | A' | 3027 | 3027 | 94 | A' | 2933 | |||
4 | A' | 1489 | 1489 | 70 | A' | 1419 | |||
5 | A' | 1468 | 1468 | 63 | A' | 1405 | |||
6 | A' | 1326 | 1326 | 22 | A' | 1304 | |||
7 | A' | 1002 | 1002 | -100 | A' | 1102 | |||
8 | A' | 973 | 973 | -43 | A' | 1016 | |||
9 | A' | 813 | 813 | -193 | A' | 1006 | |||
10 | A' | 516 | 516 | -156 | A' | 672 | |||
11 | A' | 292 | 292 | -90 | A' | 382 | |||
12 | A' | 239 | 239 | -69 | A' | 308 | |||
13 | A' | 175 | 175 | ||||||
14 | A" | 3170 | 3170 | 160 | A" | 3010 | |||
15 | A" | 3156 | 3156 | 146 | A" | 3010 | |||
16 | A" | 3026 | 3026 | 93 | A" | 2933 | |||
17 | A" | 1473 | 1473 | 18 | A" | 1455 | |||
18 | A" | 1456 | 1456 | 16 | A" | 1440 | |||
19 | A" | 1300 | 1300 | -19 | A" | 1319 | |||
20 | A" | 923 | 923 | -30 | A" | 953 | |||
21 | A" | 894 | 894 | -39 | A" | 933 | |||
22 | A" | 538 | 538 | -157 | A" | 695 | |||
23 | A" | 225 | 225 | -108 | A" | 333 | |||
24 | A" | 125 | 125 |
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.