return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Bad vibrational frequency predictions

19 02 11 15 45

Calculated frequencies that differ from experiment by more than 400 cm-1 or have a ratio with experiment outside of 0.7 to 1.2 are listed

Calculated vibrational frequencies ("theory" in table) are calculated at BLYP/cc-pCVDZ
Calculated values were scaled by 1.

Species Name mode int rot Symmetry Experiment Theory difference ratio
HClO4 perchloric acid 6 A' 569 458 -111 1.241
HClO4 perchloric acid 7 A' 548 429 -119 1.278
HClO4 perchloric acid 8 A' 405 317 -88 1.278
HClO4 perchloric acid 10 A" 576 460 -116 1.253
HClO4 perchloric acid 11 A" 408 321 -87 1.269
HClO4 perchloric acid 12 A" 191 129 -62 1.481
OClO Chlorine dioxide 2 A1 448 368 -80 1.218
OClO Chlorine dioxide 3 B2 1110 893 -217 1.243
SNO Nitrogen oxide sulfide 3 A' 792 492 -300 1.610