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' | 3054 | 2859 | -266 | A' | 3125 | |||
2 | A' | 3011 | 2818 | -260 | A' | 3078 | |||
3 | A' | 2954 | 2765 | -277 | A' | 3042 | |||
4 | A' | 2165 | 2026 | -213 | A' | 2239 | |||
5 | A' | 2076 | 1943 | 328 | A' | 1615 | |||
6 | A' | 1848 | 1730 | 314 | A' | 1416 | |||
7 | A' | 1489 | 1393 | 111 | A' | 1282 | |||
8 | A' | 1369 | 1281 | 185 | A' | 1096 | |||
9 | A' | 914 | 856 | -13 | A' | 869 | |||
10 | A' | 709 | 664 | 94 | A' | 570 | |||
11 | A' | 340 | 318 | 76 | A' | 242 | |||
12 | A" | 1547 | 1448 | 476 | A" | 972 | |||
13 | A" | 1316 | 1232 | 278 | A" | 954 | |||
14 | A" | 878 | 821 | 138 | A" | 683 | |||
15 | A" | 508 | 476 | 114 | A" | 362 |
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.