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' | 3639 | 3584 | 244 | A' | 3340 | |||
2 | A' | 3633 | 3578 | 349 | A' | 3229 | |||
3 | A' | 3480 | 3428 | 828 | A' | 2600 | hydrogen bonded | ||
4 | A' | 1810 | 1782 | 41 | A' | 1741 | |||
5 | A' | 1791 | 1764 | 77 | A' | 1687 | |||
6 | A' | 1526 | 1503 | -92 | A' | 1595 | |||
7 | A' | 1409 | 1388 | -82 | A' | 1470 | |||
8 | A' | 1298 | 1279 | -81 | A' | 1360 | |||
9 | A' | 1155 | 1138 | -103 | A' | 1241 | |||
10 | A' | 1058 | 1042 | -42 | A' | 1084 | |||
11 | A' | 772 | 761 | -70 | A' | 831 | |||
12 | A' | 588 | 579 | -108 | A' | 687 | |||
13 | A' | 518 | 511 | -45 | A' | 556 | |||
14 | A' | 404 | 398 | -57 | A' | 455 | |||
15 | A' | 260 | 256 | -72 | A' | 328 | |||
16 | A" | 806 | 794 | -190 | A" | 984 | |||
17 | A" | 681 | 671 | -144 | A" | 815 | |||
18 | A" | 643 | 633 | -112 | A" | 745 | |||
19 | A" | 459 | 453 | -28 | A" | 481 | |||
20 | A" | 386 | 380 | 65 | A" | 315 | |||
21 | A" | 82 | 81 | -81 | 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.