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' | 1863 | 1798 | 2 | A' | 1796 | |||
2 | A' | 1424 | 1374 | -24 | A' | 1398 | |||
3 | A' | 1360 | 1312 | -22 | A' | 1334 | |||
4 | A' | 1234 | 1191 | -21 | A' | 1212 | |||
5 | A' | 1230 | 1187 | 70 | A' | 1117 | |||
6 | A' | 1045 | 1009 | -27 | A' | 1036 | |||
7 | A' | 770 | 743 | -23 | A' | 766 | |||
8 | A' | 658 | 635 | -19 | A' | 654 | |||
9 | A' | 600 | 579 | -25 | A' | 604 | |||
10 | A' | 511 | 493 | -19 | A' | 512 | |||
11 | A' | 369 | 356 | -21 | A' | 377 | |||
12 | A' | 362 | 349 | -16 | A' | 365 | |||
13 | A' | 249 | 240 | -49 | A' | 289 | |||
14 | A' | 175 | 168 | -3 | A' | 171 | |||
15 | A" | 1194 | 1152 | -26 | A" | 1178 | |||
16 | A" | 664 | 641 | -7 | A" | 648 | |||
17 | A" | 574 | 554 | -5 | A" | 559 | |||
18 | A" | 466 | 450 | -11 | A" | 461 | |||
19 | A" | 245 | 236 | -19 | A" | 255 | |||
20 | A" | 125 | 120 | -6 | A" | 126 | |||
21 | A" | 26 | 25 | -35 | A" | 60 |
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.