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 | 3530 | 3502 | -100 | A | 3602 | |||
2 | A | 1370 | 1359 | -127 | A | 1486 | |||
3 | A | 1146 | 1137 | -106 | A | 1243 | |||
4 | A | 1128 | 1119 | -31 | A | 1150 | |||
5 | A | 785 | 779 | -117 | A | 896 | |||
6 | A | 722 | 716 | -107 | A | 823 | |||
7 | A | 473 | 469 | -93 | A | 562 | |||
8 | A | 456 | 453 | -98 | A | 551 | |||
9 | A | 447 | 443 | -75 | A | 518 | |||
10 | A | 362 | 359 | -50 | A | 409 | |||
11 | A | 312 | 309 | -81 | A | 390 | |||
12 | A | 241 | 239 | -27 | 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.