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 | 3975 | 3579 | 16 | A | 3563 | |||
2 | A | 1214 | 1093 | -123 | A | 1216 | |||
3 | A | 874 | 787 | -349 | A | 1136 | |||
4 | A | 681 | 613 | -218 | A | 831 | |||
5 | A | 424 | 382 | -166 | A | 548 | |||
6 | A | 345 | 311 | -111 | A | 422 | |||
7 | A | 296 | 266 | -112 | A | 379 | |||
8 | A | 229 | 206 | -18 | A | 224 | |||
9 | B | 3970 | 3574 | 8 | B | 3567 | |||
10 | B | 1265 | 1139 | -313 | B | 1452 | |||
11 | B | 893 | 804 | -353 | B | 1157 | |||
12 | B | 847 | 763 | -119 | B | 882 | |||
13 | B | 402 | 362 | -196 | B | 558 | |||
14 | B | 385 | 346 | -160 | B | 506 | |||
15 | B | 229 | 206 | -82 | 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.