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' | 3577 | 3411 | 71 | A' | 3340 | |||
2 | A' | 3420 | 3261 | 32 | A' | 3229 | |||
3 | A' | 3340 | 3185 | 585 | A' | 2600 | hydrogen bonded | ||
4 | A' | 1733 | 1652 | -89 | A' | 1741 | |||
5 | A' | 1692 | 1613 | -74 | A' | 1687 | |||
6 | A' | 1572 | 1498 | -97 | A' | 1595 | |||
7 | A' | 1371 | 1307 | -163 | A' | 1470 | |||
8 | A' | 1281 | 1222 | -138 | A' | 1360 | |||
9 | A' | 1085 | 1034 | -207 | A' | 1241 | |||
10 | A' | 1073 | 1023 | -61 | A' | 1084 | |||
11 | A' | 719 | 685 | -146 | A' | 831 | |||
12 | A' | 579 | 552 | -135 | A' | 687 | |||
13 | A' | 515 | 491 | -65 | A' | 556 | |||
14 | A' | 405 | 386 | -69 | A' | 455 | |||
15 | A' | 252 | 240 | -88 | A' | 328 | |||
16 | A" | 827 | 788 | -196 | A" | 984 | |||
17 | A" | 674 | 642 | -173 | A" | 815 | |||
18 | A" | 671 | 640 | -105 | A" | 745 | |||
19 | A" | 599 | 571 | 90 | A" | 481 | |||
20 | A" | 416 | 397 | 82 | A" | 315 | |||
21 | A" | 118 | 113 | -49 | 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.