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' | 3754 | 3592 | 252 | A' | 3340 | |||
2 | A' | 3608 | 3452 | 223 | A' | 3229 | |||
3 | A' | 3590 | 3435 | 835 | A' | 2600 | hydrogen bonded | ||
4 | A' | 1726 | 1652 | -89 | A' | 1741 | |||
5 | A' | 1668 | 1596 | -91 | A' | 1687 | |||
6 | A' | 1648 | 1577 | -18 | A' | 1595 | |||
7 | A' | 1442 | 1379 | -91 | A' | 1470 | |||
8 | A' | 1341 | 1283 | -77 | A' | 1360 | |||
9 | A' | 1134 | 1085 | -156 | A' | 1241 | |||
10 | A' | 1106 | 1058 | -26 | A' | 1084 | |||
11 | A' | 765 | 732 | -99 | A' | 831 | |||
12 | A' | 605 | 579 | -108 | A' | 687 | |||
13 | A' | 532 | 509 | -47 | A' | 556 | |||
14 | A' | 422 | 404 | -51 | A' | 455 | |||
15 | A' | 277 | 265 | -63 | A' | 328 | |||
16 | A" | 763 | 730 | -254 | A" | 984 | |||
17 | A" | 658 | 630 | -185 | A" | 815 | |||
18 | A" | 610 | 584 | -161 | A" | 745 | |||
19 | A" | 565 | 541 | 60 | A" | 481 | |||
20 | A" | 411 | 394 | 79 | A" | 315 | |||
21 | A" | 69 | 66 | -96 | A" | 162 |
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.