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' | 3576 | 3543 | 203 | A' | 3340 | |||
2 | A' | 3421 | 3390 | 161 | A' | 3229 | |||
3 | A' | 3342 | 3311 | 711 | A' | 2600 | hydrogen bonded | ||
4 | A' | 1732 | 1716 | -25 | A' | 1741 | |||
5 | A' | 1692 | 1676 | -11 | A' | 1687 | |||
6 | A' | 1572 | 1557 | -38 | A' | 1595 | |||
7 | A' | 1371 | 1358 | -112 | A' | 1470 | |||
8 | A' | 1282 | 1270 | -90 | A' | 1360 | |||
9 | A' | 1084 | 1075 | -166 | A' | 1241 | |||
10 | A' | 1073 | 1063 | -21 | A' | 1084 | |||
11 | A' | 719 | 713 | -118 | A' | 831 | |||
12 | A' | 579 | 574 | -113 | A' | 687 | |||
13 | A' | 515 | 511 | -45 | A' | 556 | |||
14 | A' | 405 | 401 | -54 | A' | 455 | |||
15 | A' | 252 | 250 | -78 | A' | 328 | |||
16 | A" | 827 | 820 | -164 | A" | 984 | |||
17 | A" | 673 | 667 | -148 | A" | 815 | |||
18 | A" | 671 | 665 | -80 | A" | 745 | |||
19 | A" | 600 | 594 | 113 | A" | 481 | |||
20 | A" | 417 | 413 | 98 | A" | 315 | |||
21 | A" | 118 | 117 | -45 | 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.