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' | 1756 | 1744 | -52 | A' | 1796 | |||
2 | A' | 1318 | 1309 | -89 | A' | 1398 | |||
3 | A' | 1282 | 1273 | -61 | A' | 1334 | |||
4 | A' | 1178 | 1170 | -42 | A' | 1212 | |||
5 | A' | 1173 | 1165 | 48 | A' | 1117 | |||
6 | A' | 984 | 978 | -58 | A' | 1036 | |||
7 | A' | 699 | 695 | -71 | A' | 766 | |||
8 | A' | 606 | 602 | -52 | A' | 654 | |||
9 | A' | 559 | 556 | -48 | A' | 604 | |||
10 | A' | 468 | 465 | -47 | A' | 512 | |||
11 | A' | 347 | 345 | -32 | A' | 377 | |||
12 | A' | 335 | 333 | -32 | A' | 365 | |||
13 | A' | 235 | 234 | -55 | A' | 289 | |||
14 | A' | 190 | 189 | 18 | A' | 171 | |||
15 | A" | 1136 | 1129 | -49 | A" | 1178 | |||
16 | A" | 647 | 642 | -6 | A" | 648 | |||
17 | A" | 537 | 533 | -26 | A" | 559 | |||
18 | A" | 427 | 425 | -36 | A" | 461 | |||
19 | A" | 232 | 230 | -25 | A" | 255 | |||
20 | A" | 124 | 124 | -2 | A" | 126 | |||
21 | A" | 27 | 26 | -34 | 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.