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' | 3085 | 3065 | 20 | A' | 3045 | |||
2 | A' | 2997 | 2977 | 8 | A' | 2969 | |||
3 | A' | 2972 | 2953 | 10 | A' | 2943 | |||
4 | A' | 1661 | 1650 | -104 | A' | 1754 | |||
5 | A' | 1517 | 1507 | 53 | A' | 1454 | |||
6 | A' | 1403 | 1394 | -51 | A' | 1445 | |||
7 | A' | 1358 | 1349 | -22 | A' | 1371 | |||
8 | A' | 1147 | 1140 | -67 | A' | 1207 | |||
9 | A' | 1052 | 1046 | -120 | A' | 1166 | |||
10 | A' | 832 | 827 | -98 | A' | 925 | |||
11 | A' | 713 | 709 | -58 | A' | 767 | |||
12 | A' | 320 | 318 | -0 | A' | 318 | |||
13 | A" | 3077 | 3057 | 45 | A" | 3012 | |||
14 | A" | 1528 | 1518 | 75 | A" | 1443 | |||
15 | A" | 1111 | 1104 | -64 | A" | 1168 | |||
16 | A" | 982 | 975 | -57 | A" | 1032 | |||
17 | A" | 320 | 318 | -14 | A" | 332 | |||
18 | A" | 91 | 90 | -40 | A" | 130 |
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.