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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/aug-cc-pVDZ
Calculated values were scaled by 1.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C2H4+ Ethylene cation 4 torsion Au 84 -68 -152 -1.245
H2CS- thioformaldehyde anion 4 B1 450 738 288 0.610
SiF2+ Silicon difluoride cation 2 A1 350 285 -65 1.226
C2H Ethynyl radical 3 torsion Π 372 -266 -638 -1.397
H2CC- vinylidene anion 1 A1 2663 3096 433 0.860
CH2OH Hydroxymethyl radical 9 torsion A 234 425 191 0.550
ClCO carbonyl monochloride 3 A' 335 170 -165 1.969
C2H3+ vinyl cation 2 A1 2217 3038 821 0.730
CHCl2 dichloromethyl radical 4 A' 190 308 118 0.618
CH2Cl chloromethyl radical 4 B1 402 168 -234 2.389
O2 Oxygen diatomic 1 Σg 1556 1217 -339 1.279
O2+ diatomic oxygen cation 1 Σg 1873 1321 -552 1.417
NF3 Nitrogen trifluoride 1 A1 1032 644 -388 1.603
NF3 Nitrogen trifluoride 2 A1 647 1024 377 0.632
NF3 Nitrogen trifluoride 3 E 907 485 -422 1.869
NF3 Nitrogen trifluoride 4 E 492 885 393 0.556
HeH+ Helium hydride cation 1 Σ 2911 2311 -600 1.260
BCl3+ Boron Trichloride cation 3 E' 1104 1577 473 0.700
SF5 Sulfur pentafluoride 7 E 818 495 -323 1.652
SF5 Sulfur pentafluoride 9 E 387 318 -69 1.218
AsSe Arsenic monoselenide 1 Σ 280 407 127 0.688
GaO Gallium monoxide 1 Σ 755 590 -165 1.280
NaO2 Sodium superoxide 1 A1 1094 910 -184 1.202
GaP Gallium monophosphide 1 Σ 284 410 126 0.692
LiO2 Lithium dioxide 1 A1 1094 906 -187 1.207
LiO2 Lithium dioxide 3 B2 509 740 231 0.688
C4 Carbon tetramer 3 Σu 1549 4417 2869 0.351
C4 Carbon tetramer 4 Πg 323 191 -132 1.694
NH4 Ammonium radical 1 A1 2552 3024 472 0.844
GeF Germanium monofluoride 1 Σ 809 646 -163 1.253
BrO+ Bromine monoxide cation 1 Σ 840 1596 756 0.526
AlP Aluminum monophosphide 1 Σ 379 725 346 0.523
AlP Aluminum monophosphide 1 Σ 457 725 268 0.631
CHFCl Chlorofluoromethyl radical 6 A 540 407 -133 1.328
ClSO Sulfur chloride oxide 1 A' 1163 2122 959 0.548
SNO Nitrogen oxide sulfide 3 A' 792 617 -175 1.283
ClONO chlorine nitrite 4 A' 406 309 -97 1.313