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' | 3769 | 3612 | 272 | A' | 3340 | |||
2 | A' | 3765 | 3608 | 379 | A' | 3229 | |||
3 | A' | 3610 | 3459 | 859 | A' | 2600 | hydrogen bonded | ||
4 | A' | 1872 | 1794 | 53 | A' | 1741 | |||
5 | A' | 1852 | 1774 | 87 | A' | 1687 | |||
6 | A' | 1584 | 1518 | -77 | A' | 1595 | |||
7 | A' | 1451 | 1390 | -80 | A' | 1470 | |||
8 | A' | 1336 | 1280 | -80 | A' | 1360 | |||
9 | A' | 1218 | 1167 | -74 | A' | 1241 | |||
10 | A' | 1098 | 1052 | -32 | A' | 1084 | |||
11 | A' | 794 | 761 | -70 | A' | 831 | |||
12 | A' | 615 | 590 | -97 | A' | 687 | |||
13 | A' | 534 | 511 | -45 | A' | 556 | |||
14 | A' | 416 | 399 | -56 | A' | 455 | |||
15 | A' | 267 | 256 | -72 | A' | 328 | |||
16 | A" | 851 | 816 | -168 | A" | 984 | |||
17 | A" | 690 | 662 | -153 | A" | 815 | |||
18 | A" | 645 | 618 | -127 | A" | 745 | |||
19 | A" | 439 | 421 | -60 | A" | 481 | |||
20 | A" | 291 | 279 | -36 | A" | 315 | |||
21 | A" | 75 | 72 | -90 | 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.