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 CCSD/daug-cc-pVDZ
Calculated values were scaled by 1.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 295 95 0.677
C3O2 Carbon suboxide 7 Πu 61 -117 -178 -0.521
CH2Cl chloromethyl radical 4 B1 402 -109 -511 -3.689
NF3 Nitrogen trifluoride 1 A1 1032 653 -379 1.581
NF3 Nitrogen trifluoride 2 A1 647 1048 401 0.618
NF3 Nitrogen trifluoride 3 E 907 497 -410 1.826
NF3 Nitrogen trifluoride 4 E 492 950 458 0.518
NO Nitric oxide 1 Σ 1876 1073 -803 1.749
BCl3+ Boron Trichloride cation 3 E' 1104 773 -331 1.428
SiC2 Silicon dicarbide 3 B2 196 -204 -401 -0.962
C4 Carbon tetramer 4 Πg 323 -163 -486 -1.985
S3 Sulfur trimer 2 A1 281 588 307 0.478
SiHF3 trifluorosilane 6 E 306 829 523 0.369
SiH2D2 silane-d2 6 B1 2183 1617 -566 1.350
SiH2D2 silane-d2 8 B2 1601 2237 636 0.716
N(SiH3)3 trisilylamine 4 A' 974 2231 1257 0.437
N(SiH3)3 trisilylamine 6 A' 493 1016 523 0.485
N(SiH3)3 trisilylamine 14 E' 995 2217 1222 0.449
N(SiH3)3 trisilylamine 18 E' 190 686 496 0.277
Br3- tribromide anion 2 Σu 214 169 -45 1.267
NH4 Ammonium radical 1 A1 2552 3048 496 0.837
GeF Germanium monofluoride 1 Σ 809 651 -158 1.242
CHFCl Chlorofluoromethyl radical 6 A 540 405 -135 1.334
H2CNCN cyanamide, methylene 3 A' 2208 3104 896 0.711
H2CNCN cyanamide, methylene 4 A' 1621 2290 669 0.708
SNO Nitrogen oxide sulfide 1 A' 1527 510 -1017 2.994
ONNO NO dimer 2 A1 239 376 137 0.636
ONNO NO dimer 3 A1 135 322 188 0.417
ONNO NO dimer 4 torsion A2 117 214 97 0.547
ONNO NO dimer 6 B2 429 725 296 0.592