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 | 3550 | 3556 | -7 | A | 3563 | |||
2 | A | 1106 | 1108 | -108 | A | 1216 | |||
3 | A | 1074 | 1075 | -61 | A | 1136 | |||
4 | A | 680 | 681 | -150 | A | 831 | |||
5 | A | 447 | 448 | -100 | A | 548 | |||
6 | A | 376 | 376 | -45 | A | 422 | |||
7 | A | 309 | 310 | -69 | A | 379 | |||
8 | A | 209 | 210 | -14 | A | 224 | |||
9 | B | 3547 | 3552 | -14 | B | 3567 | |||
10 | B | 1322 | 1325 | -128 | B | 1452 | |||
11 | B | 1105 | 1107 | -50 | B | 1157 | |||
12 | B | 745 | 746 | -135 | B | 882 | |||
13 | B | 457 | 458 | -100 | B | 558 | |||
14 | B | 417 | 418 | -88 | B | 506 | |||
15 | B | 285 | 285 | -2 | 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.