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 HF/daug-cc-pVDZ
Calculated values were scaled by 0.912.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 288 88 0.694
C3O2 Carbon suboxide 7 Πu 61 -86 -147 -0.712
HCNO fulminic acid 5 torsion Π 224 530 306 0.423
CH3 Methyl radical 2 torsion A2" 606 395 -211 1.535
CH2Cl chloromethyl radical 4 B1 402 -309 -711 -1.303
N2O4 Dinitrogen tetroxide 3 Ag 265 413 148 0.642
N2O4 Dinitrogen tetroxide 4 torsion Au 82 49 -33 1.675
GaO Gallium monoxide 1 Σ 755 555 -200 1.360
SiC2 Silicon dicarbide 3 B2 196 -315 -511 -0.623
BH3CO Borane carbonyl 4 A1 691 506 -185 1.367
SiH2D2 silane-d2 6 B1 2183 1516 -667 1.440
SiH2D2 silane-d2 8 B2 1601 2099 498 0.763
Br3- tribromide anion 2 Σu 214 88 -126 2.434
NH4 Ammonium radical 1 A1 2552 3065 513 0.833
BH3PH3 borane phosphine 5 A1 572 398 -174 1.439
H2NN Isodiazene 5 B2 2805 3297 492 0.851
CHFCl Chlorofluoromethyl radical 6 A 540 393 -147 1.376
H2CNCN cyanamide, methylene 3 A' 2208 2963 755 0.745
H2CNCN cyanamide, methylene 4 A' 1621 2340 719 0.693
C2H3NO Nitrosoethylene 11 A' 490 348 -142 1.408
SNO Nitrogen oxide sulfide 3 A' 792 419 -374 1.893
ONNO NO dimer 2 A1 239 529 290 0.452
ONNO NO dimer 3 A1 135 392 257 0.343
ONNO NO dimer 4 torsion A2 117 -87 -204 -1.337
ONNO NO dimer 6 B2 429 885 455 0.485
NSO sulfinyl amidogen 2 A' 1010 671 -339 1.505