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' | 1778 | 1762 | -34 | A' | 1796 | |||
2 | A' | 1347 | 1335 | -63 | A' | 1398 | |||
3 | A' | 1314 | 1302 | -32 | A' | 1334 | |||
4 | A' | 1206 | 1195 | -17 | A' | 1212 | |||
5 | A' | 1197 | 1186 | 69 | A' | 1117 | |||
6 | A' | 1001 | 992 | -44 | A' | 1036 | |||
7 | A' | 712 | 705 | -61 | A' | 766 | |||
8 | A' | 612 | 607 | -47 | A' | 654 | |||
9 | A' | 565 | 560 | -44 | A' | 604 | |||
10 | A' | 471 | 467 | -45 | A' | 512 | |||
11 | A' | 351 | 347 | -30 | A' | 377 | |||
12 | A' | 337 | 334 | -31 | A' | 365 | |||
13 | A' | 234 | 232 | -57 | A' | 289 | |||
14 | A' | 190 | 189 | 18 | A' | 171 | |||
15 | A" | 1164 | 1153 | -25 | A" | 1178 | |||
16 | A" | 655 | 649 | 1 | A" | 648 | |||
17 | A" | 544 | 539 | -20 | A" | 559 | |||
18 | A" | 431 | 427 | -34 | A" | 461 | |||
19 | A" | 233 | 231 | -24 | A" | 255 | |||
20 | A" | 124 | 123 | -3 | A" | 126 | |||
21 | A" | 21 | 21 | -39 | 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.