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' | 3931 | 3931 | 414 | A' | 3517 | |||
2 | A' | 3459 | 3459 | 316 | A' | 3143 | |||
3 | A' | 3428 | 3428 | 305 | A' | 3123 | |||
4 | A' | 3426 | 3426 | 316 | A' | 3110 | |||
5 | A' | 1741 | 1741 | 293 | A' | 1448 | |||
6 | A' | 1661 | 1661 | 257 | A' | 1404 | |||
7 | A' | 1589 | 1589 | 261 | A' | 1328 | |||
8 | A' | 1496 | 1496 | 231 | A' | 1265 | |||
9 | A' | 1402 | 1402 | 214 | A' | 1188 | |||
10 | A' | 1252 | 1252 | 154 | A' | 1098 | |||
11 | A' | 1230 | 1230 | 168 | A' | 1062 | |||
12 | A' | 1186 | 1186 | 173 | A' | 1013 | |||
13 | A' | 1154 | 1154 | 166 | A' | 988 | |||
14 | A' | 1020 | 1020 | 97 | A' | 923 | |||
15 | A' | 983 | 983 | 85 | A' | 898 | |||
16 | A" | 987 | 987 | 156 | A" | 831 | |||
17 | A" | 957 | 957 | 199 | A" | 758 | |||
18 | A" | 829 | 829 | 155 | A" | 674 | |||
19 | A" | 732 | 732 | 69 | A" | 663 | |||
20 | A" | 691 | 691 | 70 | A" | 621 | |||
21 | A" | 530 | 530 | -9 | A" | 539 |
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.