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' | 3616 | 3576 | 236 | A' | 3340 | |||
2 | A' | 3610 | 3569 | 340 | A' | 3229 | |||
3 | A' | 3458 | 3419 | 819 | A' | 2600 | hydrogen bonded | ||
4 | A' | 1796 | 1776 | 35 | A' | 1741 | |||
5 | A' | 1778 | 1758 | 71 | A' | 1687 | |||
6 | A' | 1513 | 1496 | -99 | A' | 1595 | |||
7 | A' | 1400 | 1384 | -86 | A' | 1470 | |||
8 | A' | 1291 | 1276 | -84 | A' | 1360 | |||
9 | A' | 1159 | 1146 | -95 | A' | 1241 | |||
10 | A' | 1051 | 1040 | -44 | A' | 1084 | |||
11 | A' | 771 | 762 | -69 | A' | 831 | |||
12 | A' | 585 | 579 | -108 | A' | 687 | |||
13 | A' | 517 | 511 | -45 | A' | 556 | |||
14 | A' | 400 | 396 | -59 | A' | 455 | |||
15 | A' | 258 | 255 | -73 | A' | 328 | |||
16 | A" | 816 | 807 | -177 | A" | 984 | |||
17 | A" | 685 | 677 | -138 | A" | 815 | |||
18 | A" | 651 | 644 | -101 | A" | 745 | |||
19 | A" | 469 | 464 | -17 | A" | 481 | |||
20 | A" | 393 | 389 | 74 | A" | 315 | |||
21 | A" | 84 | 83 | -79 | 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.