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' | 3121 | 3025 | 68 | A' | 2957 | |||
2 | A' | 2245 | 2175 | -86 | A' | 2261 | |||
3 | A' | 1462 | 1417 | -16 | A' | 1433 | |||
4 | A' | 1283 | 1244 | -20 | A' | 1264 | |||
5 | A' | 1138 | 1103 | 5 | A' | 1098 | |||
6 | A' | 726 | 704 | -5 | A' | 709 | |||
7 | A' | 627 | 607 | -10 | A' | 617 | |||
8 | A' | 366 | 355 | -69 | A' | 424 | |||
9 | A' | 252 | 245 | -37 | A' | 282 | |||
10 | A' | 77 | 75 | -14 | A' | 89 | |||
11 | A" | 3189 | 3091 | 97 | A" | 2994 | |||
12 | A" | 1191 | 1154 | -18 | A" | 1172 | |||
13 | A" | 911 | 883 | -21 | A" | 904 | |||
14 | A" | 245 | 238 | -99 | A" | 337 | |||
15 | A" | 152 | 147 | -29 | A" | 176 |
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.