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 | 3611 | 3571 | -31 | A | 3602 | |||
2 | A | 1418 | 1403 | -83 | A | 1486 | |||
3 | A | 1179 | 1166 | -77 | A | 1243 | |||
4 | A | 1092 | 1080 | -70 | A | 1150 | |||
5 | A | 853 | 843 | -53 | A | 896 | |||
6 | A | 781 | 772 | -51 | A | 823 | |||
7 | A | 484 | 479 | -83 | A | 562 | |||
8 | A | 472 | 467 | -84 | A | 551 | |||
9 | A | 450 | 445 | -73 | A | 518 | |||
10 | A | 375 | 371 | -38 | A | 409 | |||
11 | A | 325 | 321 | -69 | A | 390 | |||
12 | A | 248 | 245 | -21 | A | 266 |
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.