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' | 4079 | 3685 | 345 | A' | 3340 | |||
2 | A' | 3969 | 3586 | 357 | A' | 3229 | |||
3 | A' | 3826 | 3456 | 856 | A' | 2600 | hydrogen bonded | ||
4 | A' | 1998 | 1805 | 64 | A' | 1741 | |||
5 | A' | 1951 | 1763 | 76 | A' | 1687 | |||
6 | A' | 1773 | 1602 | 7 | A' | 1595 | |||
7 | A' | 1564 | 1413 | -57 | A' | 1470 | |||
8 | A' | 1423 | 1286 | -74 | A' | 1360 | |||
9 | A' | 1319 | 1192 | -49 | A' | 1241 | |||
10 | A' | 1193 | 1078 | -6 | A' | 1084 | |||
11 | A' | 849 | 767 | -64 | A' | 831 | |||
12 | A' | 660 | 597 | -90 | A' | 687 | |||
13 | A' | 570 | 515 | -41 | A' | 556 | |||
14 | A' | 444 | 401 | -54 | A' | 455 | |||
15 | A' | 289 | 261 | -67 | A' | 328 | |||
16 | A" | 915 | 826 | -158 | A" | 984 | |||
17 | A" | 700 | 633 | -182 | A" | 815 | |||
18 | A" | 645 | 583 | -162 | A" | 745 | |||
19 | A" | 472 | 426 | -55 | A" | 481 | |||
20 | A" | 251 | 227 | -88 | A" | 315 | |||
21 | A" | 20 | 18 | -144 | 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.