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' | 3680 | 3566 | 226 | A' | 3340 | |||
2 | A' | 3547 | 3438 | 209 | A' | 3229 | |||
3 | A' | 3500 | 3392 | 792 | A' | 2600 | hydrogen bonded | ||
4 | A' | 1767 | 1712 | -29 | A' | 1741 | |||
5 | A' | 1734 | 1681 | -6 | A' | 1687 | |||
6 | A' | 1678 | 1626 | 31 | A' | 1595 | |||
7 | A' | 1428 | 1384 | -86 | A' | 1470 | |||
8 | A' | 1329 | 1288 | -72 | A' | 1360 | |||
9 | A' | 1135 | 1100 | -141 | A' | 1241 | |||
10 | A' | 1104 | 1070 | -14 | A' | 1084 | |||
11 | A' | 738 | 716 | -115 | A' | 831 | |||
12 | A' | 607 | 589 | -98 | A' | 687 | |||
13 | A' | 534 | 517 | -39 | A' | 556 | |||
14 | A' | 423 | 410 | -45 | A' | 455 | |||
15 | A' | 268 | 260 | -68 | A' | 328 | |||
16 | A" | 827 | 802 | -182 | A" | 984 | |||
17 | A" | 653 | 633 | -182 | A" | 815 | |||
18 | A" | 626 | 607 | -138 | A" | 745 | |||
19 | A" | 575 | 558 | 77 | A" | 481 | |||
20 | A" | 427 | 413 | 98 | A" | 315 | |||
21 | A" | 110 | 107 | -55 | 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.