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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 CID/6-31G(2df,p)
Calculated values were scaled by 1.

Species Name mode int rot Symmetry Experiment Theory difference ratio
NH2CN cyanamide 5 torsion A' 408 674 266 0.606
C2F2 difluoroacetylene 4 Πg 270 405 135 0.667
CaF2 Calcium difluoride 2 A1 120 82 -38 1.460
NO Nitric oxide 1 Σ 1876 2601 725 0.721
N2O3 Dinitrogen trioxide 6 A' 241 391 150 0.617
N2O3 Dinitrogen trioxide 7 A' 205 327 122 0.627
N2O3 Dinitrogen trioxide 8 A" 414 634 220 0.653
N2O3 Dinitrogen trioxide 9 torsion A" 63 141 78 0.447
HCCOH ethynol 1 A' 3501 3990 488 0.878