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' | 3612 | 3550 | 210 | A' | 3340 | |||
2 | A' | 3462 | 3403 | 174 | A' | 3229 | |||
3 | A' | 3392 | 3334 | 734 | A' | 2600 | hydrogen bonded | ||
4 | A' | 1729 | 1700 | -41 | A' | 1741 | |||
5 | A' | 1694 | 1665 | -22 | A' | 1687 | |||
6 | A' | 1600 | 1573 | -22 | A' | 1595 | |||
7 | A' | 1372 | 1349 | -121 | A' | 1470 | |||
8 | A' | 1287 | 1265 | -95 | A' | 1360 | |||
9 | A' | 1088 | 1069 | -172 | A' | 1241 | |||
10 | A' | 1072 | 1054 | -30 | A' | 1084 | |||
11 | A' | 714 | 702 | -129 | A' | 831 | |||
12 | A' | 586 | 576 | -111 | A' | 687 | |||
13 | A' | 516 | 507 | -49 | A' | 556 | |||
14 | A' | 409 | 402 | -53 | A' | 455 | |||
15 | A' | 262 | 257 | -71 | A' | 328 | |||
16 | A" | 831 | 817 | -167 | A" | 984 | |||
17 | A" | 673 | 661 | -154 | A" | 815 | |||
18 | A" | 655 | 644 | -101 | A" | 745 | |||
19 | A" | 599 | 589 | 108 | A" | 481 | |||
20 | A" | 419 | 412 | 97 | A" | 315 | |||
21 | A" | 112 | 110 | -52 | 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.