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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 MP2=FULL/6-31G*
Calculated values were scaled by 0.9422.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3SeH Methane selenol 12 torsion A" 145 212 67 0.683
C2Cl6 hexachloroethane 4 A1u 61 88 27 0.695
C6H6 Benzene 8 B2g 703 498 -205 1.411
CH3CCl3 Ethane, 1,1,1-trichloro- 6 torsion A2 214 316 102 0.678
C2H2 Acetylene 4 Πg 612 371 -241 1.648
HCN+ hydrogen cyanide cation 1 Σ 3050 3726 676 0.819
HCN+ hydrogen cyanide cation 2 Σ 1800 2784 984 0.647
CH3CCH propyne 9 E 633 494 -139 1.281
CH3CCH propyne 10 E 328 237 -91 1.382
CHONH2 formamide 12 torsion A" 289 -109 -397 -2.656
CH3SCH3+ dimethyl sulfide cation 15 B1 172 135 -37 1.276
CH3COCH2CH3 2-Butanone 33 torsion A" 87 35 -52 2.459
CH3COOCH3 methyl acetate 27 torsion A" 110 68 -42 1.614
CH3CH2CH2CH3 Butane 5 Ag 1442 413 -1029 3.492
CH3CH2CH2CH3 Butane 8 Ag 1151 827 -324 1.392
CH3CH2CH2CH3 Butane 36 Bu 271 3008 2737 0.090
CH2ClCHO chloroacetaldehyde 15 A" 59 151 92 0.390
C6H5Cl chlorobenzene 18 B1 685 489 -196 1.401
CHSNH2 thioformamide 12 A" 393 265 -128 1.481
C3F6 hexafluoropropene 21 A" 60 34 -26 1.769
C5H8 Cyclopentene 18 torsion A' 254 174 -80 1.460
CH2NN diazomethane 6 B1 406 -58 -464 -6.966
C6F6 hexafluorobenzene 7 B2g 719 256 -463 2.808
C6F6 hexafluorobenzene 8 B2g 205 113 -92 1.816
NH2CN cyanamide 5 torsion A' 408 649 241 0.629
F2CCCF2 tetrafluoroallene 11 E 90 69 -21 1.303
C6H5F Fluorobenzene 18 B1 685 511 -174 1.339
C2H3NO3 Oxamic acid 3 A' 2600 3421 821 0.760
C2H3NO3 Oxamic acid 16 A" 984 771 -213 1.277
C2H3NO3 Oxamic acid 21 A" 162 58 -104 2.780
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1020 -371 1.363
C4H2 Diacetylene 7 Πg 482 331 -151 1.455
C4H2 Diacetylene 8 Πu 630 441 -189 1.428
C3H6O Oxetane 18 B1 90 -85 -175 -1.059
C4H6O2 2,3-Butanedione 21 torsion Bg 240 121 -119 1.990
HCNO fulminic acid 5 torsion Π 224 -326 -550 -0.688
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 671 -2407 4.586
HCCCl Chloroacetylene 5 Π 326 195 -131 1.673
C6H8 1,4-Cyclohexadiene 19 B1u 108 83 -25 1.308
CO+ carbon monoxide cation 1 Σ 2184 2722 538 0.802
H2CS- thioformaldehyde anion 4 B1 450 -182 -632 -2.474
CH2ClCCCl 1,3-dichloropropyne 14 A" 337 192 -145 1.756
C3H6O 2-Propen-1-ol 24 A 188 107 -81 1.753
GeO2 Germanium dioxide 3 Πu 196 150 -46 1.305
NaOH sodium hydroxide 3 torsion Π 300 161 -139 1.869
C6H4O2 parabenzoquinone 17 B2g 241 179 -62 1.350
C6H4Cl2 1,4-dichlorobenzene 16 B2g 687 477 -210 1.440
C6H5CHO benzaldehyde 32 A" 688 499 -189 1.379
C6H5CN phenyl cyanide 19 B1 688 535 -153 1.285
C6H5NO2 Nitrobenzene 22 B1 675 492 -183 1.371
C6H4Cl2 1,2-dichlorobenzene 14 A2 695 484 -211 1.437
C9H8 Indene 40 A" 690 512 -178 1.348
C10H8 naphthalene 27 B2g 770 418 -352 1.843
C10H8 naphthalene 28 B2g 461 117 -344 3.946
C13H10 Fluorene 29 A2 566 388 -178 1.459
CHOCH(CH3)CH3 Propanal, 2-methyl- 33 A" 75 56 -19 1.345
C3F8 perfluoropropane 13 A2 276 212 -64 1.305
C2H4+ Ethylene cation 4 torsion Au 84 -87 -171 -0.964
CH3OH Methyl alcohol 12 torsion A" 200 331 131 0.604
C4H10O Ethoxy ethane 12 A1 240 187 -53 1.287
C4H10O Ethoxy ethane 20 A2 137 94 -43 1.461
C3H4O2 β–Propiolactone 21 A" 113 162 49 0.697
C3O2 Carbon suboxide 7 Πu 61 112 51 0.543
C6H4F2 1,4-difluorobenzene 16 B2g 692 512 -180 1.352
C6H4Cl2 1,3-dichlorobenzene 18 B1 672 477 -195 1.408
C5H8 1,4-Pentadiene 16 A 137 291 154 0.471
P(CH3)3 trimethylphosphine 22 E 259 199 -60 1.303
C6H6 Benzvalene 10 A1 996 743 -253 1.341
CH2NH+ Methanimine cation 4 A' 1370 1809 439 0.757
CN Cyano radical 1 Σ 2042 2703 660 0.756
C2H Ethynyl radical 2 Σ 1841 2347 506 0.784
C2H Ethynyl radical 3 torsion Π 372 777 406 0.478
CH3 Methyl radical 2 torsion A2" 606 383 -224 1.585
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 864 -272 1.314
C6H8 (Z)-hexa-1,3,5-triene 19 torsion A2 264 125 -139 2.107
C6H8 (Z)-hexa-1,3,5-triene 24 torsion B1 358 90 -268 3.965
HCCN cyanomethylene 5 Π 129 -525 -654 -0.245
CHCl2 dichloromethyl radical 4 A' 190 303 113 0.628
CH2CHO Vinyloxy radical 10 A" 703 1017 314 0.691
C4H6 Methylenecyclopropane 17 B1 360 267 -93 1.346
CH2Cl chloromethyl radical 4 B1 402 -232 -634 -1.735
HNC+ hydrogen isocyanide cation 2 Σ 2195 2654 459 0.827
CH2OH Hydroxymethyl radical 8 torsion A 482 739 257 0.652
CH2OH Hydroxymethyl radical 9 torsion A 234 435 201 0.537
CH3OO methylperoxy radical 12 torsion A" 170 130 -40 1.305
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 216 72 0.667
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 330 -126 1.380
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 114 -57 1.504
C2Cl2 dichloroacetylene 4 Πg 333 136 -197 2.451
BF3+ boron trifluoride cation 5 B2 1791 3736 1945 0.479
O2+ diatomic oxygen cation 1 Σg 1873 1271 -602 1.474
HN3+ Hydrazoic acid cation 2 A' 1850 3160 1310 0.585
BeBr2 Beryllium bromide 3 Πu 207 339 132 0.610
HOCl+ hypochlorous acid cation 3 A' 830 1245 415 0.667
O3 Ozone 3 B2 1042 2236 1194 0.466
NO Nitric oxide 1 Σ 1876 3670 1794 0.511
NO2 Nitrogen dioxide 3 B2 1618 2158 540 0.750
BCl3+ Boron Trichloride cation 3 E' 1104 1510 406 0.731
N2O4 Dinitrogen tetroxide 9 B2u 265 183 -82 1.451
N2O3 Dinitrogen trioxide 9 torsion A" 63 166 103 0.380
C3O Tricarbon monoxide 5 Π 109 176 67 0.618
AsSe Arsenic monoselenide 1 Σ 280 408 128 0.686
GaO Gallium monoxide 1 Σ 755 553 -202 1.364
NaO2 Sodium superoxide 3 B2 333 2659 2326 0.125
VO Vanadium monoxide 1 Σ 1002 2064 1062 0.485
Li2O dilithium oxide 3 Πu 112 58 -53 1.909
FO Oxygen monofluoride 1 Σ 1033 1450 417 0.713
C3 carbon trimer 3 Πu 63 179 115 0.355
LiO2 Lithium dioxide 3 B2 509 2196 1687 0.232
SiP Silicon monophosphide 1 Σ 611 937 326 0.652
SiH2D2 silane-d2 6 B1 2183 1592 -591 1.372
SiH2D2 silane-d2 8 B2 1601 2202 601 0.727
PO Phosphorus monoxide 1 Σ 1220 3834 2614 0.318
AlO Aluminum monoxide 1 Σ 965 724 -241 1.333
SCN thiocyanato radical 1 Σ 1942 2408 466 0.807
ClOO chloroperoxy radical 2 A' 414 1031 617 0.401
ClOO chloroperoxy radical 3 A' 201 469 267 0.430
B4H10 Tetraborane(10) 11 A1 785 577 -208 1.360
B4H10 Tetraborane(10) 12 A1 559 228 -331 2.452
B4H10 Tetraborane(10) 19 A2 662 419 -243 1.580
B4H10 Tetraborane(10) 36 B2 236 369 133 0.639
B5H9 pentaborane9 13 B1 240 609 369 0.394
B5H9 pentaborane9 16 B2 1036 782 -254 1.325
B5H9 pentaborane9 22 E 1409 1075 -334 1.311
OPCl Phosphorus oxychloride 2 A' 308 478 170 0.645
OPCl Phosphorus oxychloride 3 A' 492 286 -206 1.722
NCO isocyanato radical 1 Σ 1921 2365 443 0.813
H2POH Phosphinous acid 9 A" 375 257 -118 1.458
AsN Arsenic mononitride 1 Σ 1058 830 -228 1.274
Mg2 Magnesium diatomic 1 Σg 48 22 -26 2.162
CHFCl Chlorofluoromethyl radical 6 A 540 390 -150 1.385
ZnCH3 Zinc monomethyl 6 E 315 614 299 0.513
H2CNCN cyanamide, methylene 3 A' 2208 2978 770 0.742
H2CNCN cyanamide, methylene 4 A' 1621 2070 449 0.783
SNO Nitrogen oxide sulfide 3 A' 792 520 -272 1.523
ONNO NO dimer 2 A1 239 346 107 0.691
ONNO NO dimer 3 A1 135 308 173 0.437
ONNO NO dimer 4 torsion A2 117 270 153 0.434
ZnCN Zinc monocyanide 3 Π 212 -24 -236 -8.763
ONONO Nitrosyl nitrite 9 B2 380 259 -121 1.469