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' | 3157 | 3020 | -17 | A' | 3037 | |||
2 | A' | 3065 | 2932 | -18 | A' | 2950 | |||
3 | A' | 1798 | 1720 | 107 | A' | 1613 | |||
4 | A' | 1530 | 1464 | 9 | A' | 1454 | |||
5 | A' | 1474 | 1410 | 2 | A' | 1408 | |||
6 | A' | 1216 | 1163 | -75 | A' | 1239 | |||
7 | A' | 1096 | 1049 | 58 | A' | 991 | |||
8 | A' | 883 | 845 | 7 | A' | 838 | |||
9 | A' | 615 | 589 | -38 | A' | 627 | |||
10 | A' | 376 | 360 | 14 | A' | 346 | |||
11 | A" | 3156 | 3020 | 29 | A" | 2991 | |||
12 | A" | 1506 | 1441 | 3 | A" | 1438 | |||
13 | A" | 1179 | 1128 | -15 | A" | 1143 | |||
14 | A" | 233 | 223 | A" | |||||
15 | A" | 128 | 122 | -64 | A" | 186 |
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.