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' | 3566 | 3170 | -75 | A' | 3245 | |||
2 | A' | 3461 | 3076 | 56 | A' | 3020 | |||
3 | A' | 3362 | 2989 | 49 | A' | 2940 | |||
4 | A' | 1862 | 1655 | 79 | A' | 1576 | |||
5 | A' | 1668 | 1482 | 63 | A' | 1419 | |||
6 | A' | 1485 | 1320 | -13 | A' | 1333 | |||
7 | A' | 1131 | 1006 | -139 | A' | 1145 | |||
8 | A' | 1016 | 903 | -86 | A' | 989 | |||
9 | A' | 722 | 642 | -239 | A' | 881 | |||
10 | A' | 694 | 617 | -161 | A' | 778 | |||
11 | A' | 550 | 489 | -200 | A' | 689 | |||
12 | A' | 298 | 265 | -268 | A' | 533 | |||
13 | A' | 259 | 230 | -263 | A' | 493 | |||
14 | A' | 222 | 197 | -121 | A' | 318 | |||
15 | A" | 3658 | 3252 | -68 | A" | 3320 | |||
16 | A" | 3571 | 3174 | 154 | A" | 3020 | |||
17 | A" | 1673 | 1487 | ||||||
18 | A" | 1183 | 1052 | -263 | A" | 1315 | |||
19 | A" | 1024 | 910 | -256 | A" | 1166 | |||
20 | A" | 754 | 670 | -290 | A" | 960 | |||
21 | A" | 289 | 257 | -172 | A" | 429 | |||
22 | A" | 208 | 185 | ||||||
23 | A" | 130 | 116 | ||||||
24 | A" | 70 | 62 |
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.