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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=FULL/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" 200 296 96 0.675
C3O2 Carbon suboxide 7 Πu 61 -105 -166 -0.581
CH3Li methyl lithium 6 E 409 118 -291 3.472
CH2Cl chloromethyl radical 4 B1 402 -60 -462 -6.663
NF3 Nitrogen trifluoride 1 A1 1032 654 -378 1.578
NF3 Nitrogen trifluoride 2 A1 647 1049 402 0.617
NF3 Nitrogen trifluoride 3 E 907 498 -409 1.823
NF3 Nitrogen trifluoride 4 E 492 951 459 0.518
NO Nitric oxide 1 Σ 1876 1069 -807 1.754
BCl3+ Boron Trichloride cation 3 E' 1104 779 -325 1.417
SiC2 Silicon dicarbide 3 B2 196 -186 -382 -1.057
C4 Carbon tetramer 4 Πg 323 -166 -489 -1.945
S3 Sulfur trimer 2 A1 281 588 307 0.478
SiH2D2 silane-d2 6 B1 2183 1632 -551 1.338
SiH2D2 silane-d2 8 B2 1601 2258 657 0.709
Br3- tribromide anion 2 Σu 214 171 -43 1.254
NH4 Ammonium radical 1 A1 2552 3051 499 0.836
GeF Germanium monofluoride 1 Σ 809 656 -154 1.234
CHFCl Chlorofluoromethyl radical 6 A 540 405 -135 1.332
H2CNCN cyanamide, methylene 3 A' 2208 3109 901 0.710
H2CNCN cyanamide, methylene 4 A' 1621 2294 673 0.707
SNO Nitrogen oxide sulfide 3 A' 792 510 -282 1.554
ONNO NO dimer 2 A1 239 377 138 0.634
ONNO NO dimer 3 A1 135 323 188 0.417
ONNO NO dimer 4 torsion A2 117 215 98 0.544
ONNO NO dimer 6 B2 429 727 297 0.591