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 | 3631 | 3476 | -87 | A | 3563 | |||
2 | A | 1091 | 1045 | -171 | A | 1216 | |||
3 | A | 841 | 805 | -330 | A | 1136 | |||
4 | A | 607 | 582 | -250 | A | 831 | |||
5 | A | 334 | 320 | -228 | A | 548 | |||
6 | A | 298 | 285 | -137 | A | 422 | |||
7 | A | 238 | 228 | -150 | A | 379 | |||
8 | A | 181 | 173 | -51 | A | 224 | |||
9 | B | 3627 | 3472 | -94 | B | 3567 | |||
10 | B | 1155 | 1106 | -346 | B | 1452 | |||
11 | B | 929 | 890 | -267 | B | 1157 | |||
12 | B | 656 | 629 | -253 | B | 882 | |||
13 | B | 330 | 316 | -242 | B | 558 | |||
14 | B | 307 | 294 | -212 | B | 506 | |||
15 | B | 183 | 175 | -112 | 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.