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' | 3771 | 3556 | 216 | A' | 3340 | |||
2 | A' | 3683 | 3473 | 244 | A' | 3229 | |||
3 | A' | 3630 | 3423 | 823 | A' | 2600 | hydrogen bonded | ||
4 | A' | 1838 | 1734 | -7 | A' | 1741 | |||
5 | A' | 1814 | 1711 | 24 | A' | 1687 | |||
6 | A' | 1635 | 1542 | -53 | A' | 1595 | |||
7 | A' | 1471 | 1387 | -83 | A' | 1470 | |||
8 | A' | 1352 | 1275 | -85 | A' | 1360 | |||
9 | A' | 1209 | 1140 | -101 | A' | 1241 | |||
10 | A' | 1113 | 1049 | -35 | A' | 1084 | |||
11 | A' | 794 | 749 | -82 | A' | 831 | |||
12 | A' | 608 | 574 | -113 | A' | 687 | |||
13 | A' | 537 | 506 | -50 | A' | 556 | |||
14 | A' | 422 | 398 | -57 | A' | 455 | |||
15 | A' | 276 | 260 | -68 | A' | 328 | |||
16 | A" | 805 | 759 | -225 | A" | 984 | |||
17 | A" | 695 | 656 | -159 | A" | 815 | |||
18 | A" | 643 | 607 | -138 | A" | 745 | |||
19 | A" | 429 | 404 | -77 | A" | 481 | |||
20 | A" | 274 | 258 | -57 | A" | 315 | |||
21 | A" | 55 | 52 | -110 | 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.