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' | 3695 | 3529 | 189 | A' | 3340 | |||
2 | A' | 3552 | 3391 | 162 | A' | 3229 | |||
3 | A' | 3528 | 3369 | 769 | A' | 2600 | hydrogen bonded | ||
4 | A' | 1812 | 1730 | -11 | A' | 1741 | |||
5 | A' | 1780 | 1700 | 13 | A' | 1687 | |||
6 | A' | 1637 | 1563 | -32 | A' | 1595 | |||
7 | A' | 1430 | 1365 | -105 | A' | 1470 | |||
8 | A' | 1337 | 1277 | -83 | A' | 1360 | |||
9 | A' | 1139 | 1087 | -154 | A' | 1241 | |||
10 | A' | 1115 | 1065 | -19 | A' | 1084 | |||
11 | A' | 755 | 721 | -110 | A' | 831 | |||
12 | A' | 604 | 577 | -110 | A' | 687 | |||
13 | A' | 537 | 512 | -44 | A' | 556 | |||
14 | A' | 417 | 398 | -57 | A' | 455 | |||
15 | A' | 257 | 245 | -83 | A' | 328 | |||
16 | A" | 864 | 825 | -159 | A" | 984 | |||
17 | A" | 698 | 666 | -149 | A" | 815 | |||
18 | A" | 675 | 645 | -100 | A" | 745 | |||
19 | A" | 632 | 604 | 123 | A" | 481 | |||
20 | A" | 438 | 418 | 103 | A" | 315 | |||
21 | A" | 121 | 116 | -46 | 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.