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' | 3662 | 3534 | 194 | A' | 3340 | |||
2 | A' | 3524 | 3400 | 171 | A' | 3229 | |||
3 | A' | 3475 | 3353 | 753 | A' | 2600 | hydrogen bonded | ||
4 | A' | 1785 | 1722 | -19 | A' | 1741 | |||
5 | A' | 1755 | 1694 | 7 | A' | 1687 | |||
6 | A' | 1641 | 1583 | -12 | A' | 1595 | |||
7 | A' | 1413 | 1364 | -106 | A' | 1470 | |||
8 | A' | 1325 | 1279 | -81 | A' | 1360 | |||
9 | A' | 1131 | 1091 | -150 | A' | 1241 | |||
10 | A' | 1112 | 1073 | -11 | A' | 1084 | |||
11 | A' | 744 | 718 | -113 | A' | 831 | |||
12 | A' | 605 | 584 | -103 | A' | 687 | |||
13 | A' | 535 | 516 | -40 | A' | 556 | |||
14 | A' | 421 | 406 | -49 | A' | 455 | |||
15 | A' | 266 | 257 | -71 | A' | 328 | |||
16 | A" | 859 | 828 | -156 | A" | 984 | |||
17 | A" | 683 | 659 | -156 | A" | 815 | |||
18 | A" | 668 | 645 | -100 | A" | 745 | |||
19 | A" | 619 | 597 | 116 | A" | 481 | |||
20 | A" | 435 | 419 | 104 | A" | 315 | |||
21 | A" | 118 | 114 | -48 | 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.