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 | 3614 | 3592 | -10 | A | 3602 | |||
2 | A | 1338 | 1330 | -156 | A | 1486 | |||
3 | A | 1125 | 1118 | -125 | A | 1243 | |||
4 | A | 1105 | 1098 | -52 | A | 1150 | |||
5 | A | 764 | 760 | -136 | A | 896 | |||
6 | A | 700 | 696 | -127 | A | 823 | |||
7 | A | 460 | 457 | -105 | A | 562 | |||
8 | A | 447 | 444 | -107 | A | 551 | |||
9 | A | 428 | 425 | -93 | A | 518 | |||
10 | A | 360 | 357 | -52 | A | 409 | |||
11 | A | 304 | 302 | -88 | A | 390 | |||
12 | A | 248 | 246 | -20 | 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.