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' | 1831 | 1617 | -179 | A' | 1796 | |||
2 | A' | 1484 | 1310 | -88 | A' | 1398 | |||
3 | A' | 1373 | 1213 | -121 | A' | 1334 | |||
4 | A' | 1324 | 1169 | -43 | A' | 1212 | |||
5 | A' | 1229 | 1085 | -32 | A' | 1117 | |||
6 | A' | 1050 | 927 | -109 | A' | 1036 | |||
7 | A' | 745 | 658 | -108 | A' | 766 | |||
8 | A' | 620 | 548 | -106 | A' | 654 | |||
9 | A' | 555 | 490 | -114 | A' | 604 | |||
10 | A' | 460 | 406 | -106 | A' | 512 | |||
11 | A' | 339 | 299 | -78 | A' | 377 | |||
12 | A' | 326 | 288 | -77 | A' | 365 | |||
13 | A' | 218 | 192 | -97 | A' | 289 | |||
14 | A' | 148 | 130 | -41 | A' | 171 | |||
15 | A" | 1297 | 1145 | -33 | A" | 1178 | |||
16 | A" | 589 | 520 | -128 | A" | 648 | |||
17 | A" | 503 | 444 | -115 | A" | 559 | |||
18 | A" | 414 | 366 | -95 | A" | 461 | |||
19 | A" | 220 | 194 | -61 | A" | 255 | |||
20 | A" | 116 | 102 | -24 | A" | 126 | |||
21 | A" | 18 | 16 | -44 | 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.