return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Vibrations > Bad Calculations > Bad vib. Calc. vs exp. OR Resources > Bad Calculations > Vibrations > Bad vib. Calc. vs exp.

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 ROMP2/daug-cc-pVTZ
Calculated values were scaled by 1.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 289 89 0.691
CH2Cl chloromethyl radical 4 B1 402 253 -149 1.592
O2 Oxygen diatomic 1 Σg 1556 1249 -307 1.246
NF3 Nitrogen trifluoride 1 A1 1032 669 -363 1.543
NF3 Nitrogen trifluoride 2 A1 647 1059 412 0.611
NF3 Nitrogen trifluoride 3 E 907 505 -402 1.796
NF3 Nitrogen trifluoride 4 E 492 926 434 0.531
BCl3+ Boron Trichloride cation 3 E' 1104 1578 474 0.700
GaO Gallium monoxide 1 Σ 755 618 -137 1.221
LiO2 Lithium dioxide 3 B2 509 829 320 0.614
C4 Carbon tetramer 3 Σu 1549 3976 2427 0.389
NH4 Ammonium radical 1 A1 2552 3049 497 0.837
GeF Germanium monofluoride 1 Σ 809 673 -136 1.202
BrO+ Bromine monoxide cation 1 Σ 840 1688 848 0.498
CHFCl Chlorofluoromethyl radical 6 A 540 414 -126 1.306
SNO Nitrogen oxide sulfide 3 A' 792 584 -209 1.357