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' | 3767 | 3576 | 236 | A' | 3340 | |||
2 | A' | 3712 | 3524 | 295 | A' | 3229 | |||
3 | A' | 3618 | 3435 | 835 | A' | 2600 | hydrogen bonded | ||
4 | A' | 1811 | 1719 | -22 | A' | 1741 | |||
5 | A' | 1785 | 1695 | 8 | A' | 1687 | |||
6 | A' | 1622 | 1540 | -55 | A' | 1595 | |||
7 | A' | 1449 | 1376 | -94 | A' | 1470 | |||
8 | A' | 1326 | 1259 | -101 | A' | 1360 | |||
9 | A' | 1200 | 1140 | -101 | A' | 1241 | |||
10 | A' | 1089 | 1034 | -50 | A' | 1084 | |||
11 | A' | 785 | 745 | -86 | A' | 831 | |||
12 | A' | 598 | 568 | -119 | A' | 687 | |||
13 | A' | 524 | 497 | -59 | A' | 556 | |||
14 | A' | 412 | 391 | -64 | A' | 455 | |||
15 | A' | 264 | 251 | -77 | A' | 328 | |||
16 | A" | 813 | 772 | -212 | A" | 984 | |||
17 | A" | 682 | 647 | -168 | A" | 815 | |||
18 | A" | 630 | 598 | -147 | A" | 745 | |||
19 | A" | 425 | 404 | -77 | A" | 481 | |||
20 | A" | 205 | 194 | -121 | A" | 315 | |||
21 | A" | 27 | 25 | -137 | 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.