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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 ROMP2/6-311G**
Calculated values were scaled by 1.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C2H4+ Ethylene cation 4 torsion Au 84 -96 -180 -0.873
CH3SCH3+ dimethyl sulfide cation 15 B1 172 142 -30 1.208
C6H5CHO benzaldehyde 32 A" 688 429 -259 1.604
H2CS- thioformaldehyde anion 4 B1 450 241 -209 1.868
CH3 Methyl radical 2 torsion A2" 606 450 -157 1.349
HOCO Hydrocarboxyl radical 1 A' 3316 3739 423 0.887
CH2OH Hydroxymethyl radical 9 torsion A 234 459 225 0.509
ClCO carbonyl monochloride 3 A' 335 178 -157 1.880
C2H3+ vinyl cation 2 A1 2217 3036 819 0.730
CHCl2 dichloromethyl radical 4 A' 190 322 132 0.591
CH2Cl chloromethyl radical 4 B1 402 129 -273 3.125
O2 Oxygen diatomic 1 Σg 1556 1290 -267 1.207
O2+ diatomic oxygen cation 1 Σg 1873 1364 -509 1.374
NF3 Nitrogen trifluoride 1 A1 1032 675 -357 1.529
NF3 Nitrogen trifluoride 2 A1 647 1071 424 0.604
NF3 Nitrogen trifluoride 3 E 907 510 -397 1.778
NF3 Nitrogen trifluoride 4 E 492 955 463 0.515
ZnCl Zinc monochloride 1 Σ 388 318 -70 1.220
HeH+ Helium hydride cation 1 Σ 2911 2309 -602 1.261
BCl3+ Boron Trichloride cation 3 E' 1104 1637 533 0.674
AsSe Arsenic monoselenide 1 Σ 280 404 124 0.693
NaO2 Sodium superoxide 3 B2 333 554 221 0.601
GaP Gallium monophosphide 1 Σ 284 439 155 0.646
LiO2 Lithium dioxide 3 B2 509 966 457 0.527
C4 Carbon tetramer 3 Σu 1549 3445 1896 0.450
BrO+ Bromine monoxide cation 1 Σ 840 1517 677 0.554
AlP Aluminum monophosphide 1 Σ 379 753 374 0.503
AlP Aluminum monophosphide 1 Σ 457 753 296 0.607
CHFCl Chlorofluoromethyl radical 6 A 540 419 -121 1.288
ZnCH3 Zinc monomethyl 6 E 315 632 317 0.499
ClSO Sulfur chloride oxide 1 A' 1163 1948 786 0.597
SNO Nitrogen oxide sulfide 3 A' 792 622 -171 1.275