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 | 3435 | 3279 | -284 | A | 3563 | |||
2 | A | 1191 | 1137 | -79 | A | 1216 | |||
3 | A | 1088 | 1039 | -97 | A | 1136 | |||
4 | A | 717 | 685 | -147 | A | 831 | |||
5 | A | 455 | 435 | -114 | A | 548 | |||
6 | A | 375 | 358 | -64 | A | 422 | |||
7 | A | 278 | 265 | -113 | A | 379 | |||
8 | A | 154 | 147 | -77 | A | 224 | |||
9 | B | 3437 | 3280 | -286 | B | 3567 | |||
10 | B | 1298 | 1239 | -214 | B | 1452 | |||
11 | B | 1158 | 1105 | -52 | B | 1157 | |||
12 | B | 790 | 754 | -128 | B | 882 | |||
13 | B | 425 | 405 | -153 | B | 558 | |||
14 | B | 401 | 383 | -123 | B | 506 | |||
15 | B | 178 | 170 | -117 | 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.