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' | 3144 | 3091 | 46 | A' | 3045 | |||
2 | A' | 3046 | 2994 | 20 | A' | 2974 | |||
3 | A' | 1506 | 1480 | 83 | A' | 1397 | |||
4 | A' | 1382 | 1358 | -76 | A' | 1434 | |||
5 | A' | 1146 | 1126 | -254 | A' | 1380 | |||
6 | A' | 1094 | 1075 | -56 | A' | 1131 | |||
7 | A' | 787 | 773 | -145 | A' | 918 | |||
8 | A' | 572 | 562 | -95 | A' | 657 | |||
9 | A' | 517 | 508 | -95 | A' | 603 | |||
10 | A" | 3178 | 3124 | 44 | A" | 3080 | |||
11 | A" | 1505 | 1479 | -104 | A" | 1583 | |||
12 | A" | 1336 | 1313 | -97 | A" | 1410 | |||
13 | A" | 1045 | 1028 | -68 | A" | 1096 | |||
14 | A" | 416 | 409 | -66 | A" | 475 | |||
15 | A" | 46i | 45i | A" | internal rotation, almost free rotor |
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.