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 | 3564 | 3191 | -372 | A | 3563 | |||
2 | A | 1178 | 1055 | -161 | A | 1216 | |||
3 | A | 948 | 849 | -287 | A | 1136 | |||
4 | A | 633 | 567 | -265 | A | 831 | |||
5 | A | 346 | 310 | -238 | A | 548 | |||
6 | A | 258 | 231 | -191 | A | 422 | |||
7 | A | 161 | 144 | -234 | A | 379 | |||
8 | A | 145 | 130 | -94 | A | 224 | |||
9 | B | 3565 | 3192 | -375 | B | 3567 | |||
10 | B | 1269 | 1136 | -316 | B | 1452 | |||
11 | B | 1063 | 952 | -205 | B | 1157 | |||
12 | B | 700 | 627 | -255 | B | 882 | |||
13 | B | 342 | 306 | -252 | B | 558 | |||
14 | B | 283 | 254 | -252 | B | 506 | |||
15 | B | 228 | 204 | -84 | B | 288 |
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.