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' | 3430 | 3134 | 91 | A' | 3043 | |||
2 | A' | 3244 | 2964 | 9 | A' | 2955 | |||
3 | A' | 1838 | 1679 | -191 | A' | 1870 | |||
4 | A' | 1612 | 1473 | 33 | A' | 1440 | |||
5 | A' | 1478 | 1351 | -27 | A' | 1378 | |||
6 | A' | 1273 | 1163 | -25 | A' | 1188 | |||
7 | A' | 1028 | 939 | -61 | A' | 1000 | |||
8 | A' | 847 | 774 | -52 | A' | 826 | |||
9 | A' | 535 | 489 | -109 | A' | 598 | |||
10 | A' | 377 | 345 | -75 | A' | 420 | |||
11 | A" | 3406 | 3112 | 108 | A" | 3004 | |||
12 | A" | 1613 | 1474 | 37 | A" | 1437 | |||
13 | A" | 1066 | 974 | -80 | A" | 1054 | |||
14 | A" | 516 | 471 | -96 | A" | 567 | |||
15 | A" | 69 | 63 | -60 | A" | 123 |
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.