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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 mPW1PW91/6-311+G(3df,2p)
Calculated values were scaled by 1.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 293 93 0.683
CH3SCH3+ dimethyl sulfide cation 15 B1 172 134 -38 1.281
CH3CH2CH2CH3 Butane 5 Ag 1442 425 -1017 3.389
CH3CH2CH2CH3 Butane 8 Ag 1151 851 -300 1.353
CH3CH2CH2CH3 Butane 36 Bu 271 3117 2846 0.087
C3F6 hexafluoropropene 21 A" 60 35 -25 1.728
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1051 -340 1.324
CH2FCH2CH3 1-Fluoropropane 22 A" 890 1274 384 0.699
C3O2 Carbon suboxide 7 Πu 61 7 -54 8.787
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 694 -2385 4.439
C6H6 Benzvalene 10 A1 996 778 -218 1.280
H2CS- thioformaldehyde anion 4 B1 450 320 -130 1.405
LiOH lithium hydroxide 1 Σ 3688 4089 401 0.902
CFCl2 dichlorofluoromethyl radical 2 A' 747 611 -136 1.222
CH2Cl chloromethyl radical 4 B1 402 237 -165 1.698
CaBr2 Calcium dibromide 3 Πu 72 33 -39 2.195
BCl3+ Boron Trichloride cation 3 E' 1104 824 -280 1.340
AsSe Arsenic monoselenide 1 Σ 280 422 142 0.664
S3 Sulfur trimer 2 A1 281 625 344 0.449
SiH2D2 silane-d2 6 B1 2183 1623 -560 1.345
SiH2D2 silane-d2 8 B2 1601 2245 644 0.713
NH4 Ammonium radical 1 A1 2552 3072 520 0.831
GeF Germanium monofluoride 1 Σ 809 655 -154 1.235
B5H9 pentaborane9 13 B1 240 622 382 0.386
B5H9 pentaborane9 16 B2 1036 813 -223 1.275
B5H9 pentaborane9 18 B2 600 490 -110 1.224
B5H9 pentaborane9 22 E 1409 1070 -339 1.317
OPCl Phosphorus oxychloride 2 A' 308 508 200 0.606
OPCl Phosphorus oxychloride 3 A' 492 311 -181 1.581
CHFCl Chlorofluoromethyl radical 6 A 540 415 -125 1.300
NH2NN+ hydrazoic acid, protonated 6 A' 489 287 -202 1.703
H2CNCN cyanamide, methylene 3 A' 2208 3089 881 0.715
H2CNCN cyanamide, methylene 4 A' 1621 2336 715 0.694
C2H3NO Nitrosoethylene 11 A' 490 351 -139 1.397
SNO Nitrogen oxide sulfide 3 A' 792 515 -278 1.540
ONNO NO dimer 1 A1 1868 421 -1447 4.436
ONNO NO dimer 5 B2 1789 763 -1026 2.346
AlNC Aluminum isocyanide 3 Π 100 83 -17 1.202