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' | 3110 | 3014 | -23 | A' | 3037 | |||
2 | A' | 3036 | 2942 | -8 | A' | 2950 | |||
3 | A' | 1583 | 1534 | -79 | A' | 1613 | |||
4 | A' | 1486 | 1441 | -14 | A' | 1454 | |||
5 | A' | 1364 | 1322 | -86 | A' | 1408 | |||
6 | A' | 1179 | 1142 | -96 | A' | 1239 | |||
7 | A' | 979 | 948 | -42 | A' | 991 | |||
8 | A' | 809 | 784 | -54 | A' | 838 | |||
9 | A' | 535 | 518 | -109 | A' | 627 | |||
10 | A' | 330 | 320 | -26 | A' | 346 | |||
11 | A" | 3113 | 3017 | 27 | A" | 2991 | |||
12 | A" | 1566 | 1518 | 80 | A" | 1438 | |||
13 | A" | 1150 | 1115 | -28 | A" | 1143 | |||
14 | A" | 193 | 187 | A" | |||||
15 | A" | 94 | 92 | -94 | 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.