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' | 1851 | 1773 | -23 | A' | 1796 | |||
2 | A' | 1414 | 1355 | -43 | A' | 1398 | |||
3 | A' | 1355 | 1298 | -36 | A' | 1334 | |||
4 | A' | 1238 | 1186 | -26 | A' | 1212 | |||
5 | A' | 1231 | 1179 | 62 | A' | 1117 | |||
6 | A' | 1047 | 1003 | -33 | A' | 1036 | |||
7 | A' | 765 | 733 | -33 | A' | 766 | |||
8 | A' | 651 | 624 | -30 | A' | 654 | |||
9 | A' | 596 | 571 | -33 | A' | 604 | |||
10 | A' | 505 | 484 | -28 | A' | 512 | |||
11 | A' | 367 | 352 | -25 | A' | 377 | |||
12 | A' | 359 | 344 | -21 | A' | 365 | |||
13 | A' | 250 | 240 | -49 | A' | 289 | |||
14 | A' | 180 | 172 | 1 | A' | 171 | |||
15 | A" | 1202 | 1152 | -26 | A" | 1178 | |||
16 | A" | 637 | 610 | -38 | A" | 648 | |||
17 | A" | 550 | 527 | -32 | A" | 559 | |||
18 | A" | 457 | 437 | -24 | A" | 461 | |||
19 | A" | 237 | 227 | -28 | A" | 255 | |||
20 | A" | 121 | 116 | -10 | A" | 126 | |||
21 | A" | 30 | 29 | -31 | 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.