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XIII.F.2. (III.B.7.b.) (IV.C.7.) (XVIII.B.2.)

Bad vibrational frequency predictions

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/6-311G*
Calculated values were scaled by 0.9471.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 163 50 0.694
CH3OH Methyl alcohol 12 A" 200 348 148 0.575
CH3OH Methyl alcohol 12 A" 200 348 148 0.574
CH3OH Methyl alcohol 12 A" 200 348 148 0.575
CH3OH Methyl alcohol 12 A" 200 348 148 0.574
C2H6O2S Dimethyl sulfone 20 B1 262 213 -49 1.230
CH3COOH Acetic acid 18 A" 93 71 -22 1.310
CH3CCl3 Ethane, 1,1,1-trichloro- 6 A2 214 328 114 0.653
C6H6 Benzene 7 B2g 995 827 -168 1.204
C6H6 Benzene 8 B2g 703 389 -314 1.807
C2H2 Acetylene 4 Πg 612 384 -228 1.592
HCN+ hydrogen cyanide cation 1 Σ 3050 3666 617 0.832
HCN+ hydrogen cyanide cation 2 Σ 1800 2748 948 0.655
CH3CCH propyne 9 E 633 511 -122 1.238
CH3CCH propyne 10 E 328 239 -89 1.373
CBr2F2 Methane, dibromodifluoro- 3 A1 140 330 190 0.424
C3F8 perfluoropropane 13 A2 276 220 -56 1.255
CHOCH(CH3)CH3 Propanal, 2-methyl- 16 A' 632 527 -105 1.200
CHOCH(CH3)CH3 Propanal, 2-methyl- 33 A" 75 56 -19 1.332
CH3COOCH3 methyl acetate 27 A" 110 48 -62 2.307
C9H8 Indene 40 A" 690 496 -194 1.391
C9H8 Indene 41 A" 549 377 -172 1.455
C6H5CN phenyl cyanide 19 B1 688 532 -156 1.294
C6H5CN phenyl cyanide 20 B1 542 450 -92 1.204
C6H5CHO benzaldehyde 32 A" 688 419 -269 1.641
C6H4O2 parabenzoquinone 17 B2g 241 162 -79 1.486
C6H4O2 parabenzoquinone 30 B3u 109 83 -25 1.306
C6H5Cl chlorobenzene 18 B1 685 425 -260 1.611
C3H6O 2-Propen-1-ol 24 A 188 110 -78 1.715
C3H2N2 Malononitrile 6 A1 167 137 -30 1.218
CH2C(CH3)CH3 1-Propene, 2-methyl- 15 A2 193 151 -42 1.275
C4H8O2 1,4-Dioxane 19 Au 288 239 -49 1.203
C5H8 Cyclopentene 18 A' 254 179 -75 1.420
C5H8 Cyclopentene 29 A" 1082 897 -185 1.206
C2H3N3 1H-1,2,4-Triazole 14 A" 990 816 -174 1.214
C4H4N2 Pyridazine 13 A2 421 335 -86 1.257
C4H6O2 2,3-Butanedione 9 Ag 614 507 -107 1.210
C4H6O2 2,3-Butanedione 21 Bg 240 119 -121 2.009
NH2CN cyanamide 5 A' 408 665 257 0.614
C6H5F Fluorobenzene 15 B1 997 824 -173 1.209
C6H5F Fluorobenzene 18 B1 685 510 -175 1.342
CH3CCCH3 2-Butyne 16 E" 371 199 -172 1.868
C6H4F2 1,4-difluorobenzene 16 B2g 692 558 -134 1.240
C5H8 1,4-Pentadiene 16 A 137 293 156 0.468
C5H8 1,4-Pentadiene 17 A 102 82 -20 1.241
C6H10 1,5-Hexadiene 14 Ag 351 262 -89 1.339
C6H10 1,5-Hexadiene 20 Au 649 540 -109 1.202
C6H10 1,5-Hexadiene 29 Bg 264 159 -105 1.658
COBr2 Carbonic dibromide 4 B1 757 499 -258 1.517
COBr2 Carbonic dibromide 6 B2 512 337 -175 1.520
CH3ONO Methyl nitrite 15 A" 186 84 -102 2.210
CH3SSCH3 Disulfide, dimethyl 13 A 117 97 -20 1.204
C6H8 1,4-Cyclohexadiene 19 B1u 108 61 -47 1.774
C6H8 1,4-Cyclohexadiene 23 B2g 403 320 -83 1.259
CO+ carbon monoxide cation 1 Σ 2214 2731 516 0.811
CO+ carbon monoxide cation 1 Σ 2214 2731 516 0.811
CO+ carbon monoxide cation 1 Σ 2214 2731 516 0.811
CO+ carbon monoxide cation 1 Σ 2214 2731 516 0.811
CH2D2 methane-d2 6 B1 3013 2258 -755 1.334
CH2D2 methane-d2 8 B2 2234 3048 814 0.733
C6H8 1,3,5-Hexatriene, (E)- 36 Bu 170 140 -30 1.211
C4N2 2-Butynedinitrile 3 Σg 692 571 -121 1.213
NaOH sodium hydroxide 3 Π 300 209 -91 1.433
CaO Calcium monoxide 1 Σ 732 506 -226 1.447
LiOH lithium hydroxide 3 Π 257 402 146 0.638
ZnS Zinc sulfide 1 Σ 459 368 -91 1.248
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 214 70 0.673
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 214 70 0.673
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 214 70 0.673
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 214 70 0.673
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 323 -133 1.412
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 323 -133 1.412
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 323 -133 1.412
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 323 -133 1.412
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 108 -63 1.591
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 108 -63 1.584
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 108 -63 1.591
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 108 -63 1.584
C2H5 Ethyl radical 9 A' 528 431 -97 1.224
CN Cyano radical 1 Σ 2069 2710 642 0.763
CH3OO methylperoxy radical 12 A" 170 142 -28 1.200
C2H Ethynyl radical 3 Π 372 766 394 0.485
C2H Ethynyl radical 2 Σ 1841 2341 500 0.786
CH3 Methyl radical 2 A2" 606 410 -196 1.479
CH3 Methyl radical 2 A2" 606 410 -196 1.479
CH3 Methyl radical 2 A2" 606 410 -196 1.479
CH3 Methyl radical 2 A2" 606 410 -196 1.479
C6H8 1,3,5-Hexatriene, (Z)- 24 B1 358 88 -270 4.045
C6H8 1,3,5-Hexatriene, (Z)- 19 A2 264 116 -148 2.276
C6H8 1,3,5-Hexatriene, (Z)- 11 A1 1136 859 -277 1.323
CH2OH Hydroxymethyl radical 9 A 234 459 225 0.509
CH2OH Hydroxymethyl radical 8 A 482 703 221 0.686
CH2CHO Vinyloxy radical 10 A" 703 1016 313 0.692
C4H6 Methylenecyclopropane 17 B1 360 258 -102 1.393
C2Cl2+ dichloroacetylene cation 5 Πu 233 182 -51 1.277
C2Cl2 dichloroacetylene 4 Πg 333 178 -155 1.872
O2+ diatomic oxygen cation 1 Σg 1906 1412 -494 1.350
O2+ diatomic oxygen cation 1 Σg 1906 1412 -494 1.350
O2+ diatomic oxygen cation 1 Σg 1906 1412 -494 1.350
O2+ diatomic oxygen cation 1 Σg 1906 1412 -494 1.350
BF3+ boron trifluoride cation 3 E' 1662 2144 482 0.775
MgF2 Magnesium fluoride 3 Πu 165 137 -28 1.208
FOOF Perfluoroperoxide 3 A 360 233 -127 1.546
FOOF Perfluoroperoxide 4 A 202 129 -73 1.570
ZnCl Zinc monochloride 1 Σ 391 299 -91 1.305
AsH3+ Arsine cation 2 A1 452 661 209 0.684
O3 Ozone 3 B2 1042 2153 1111 0.484
CaF2 Calcium difluoride 2 A1 120 59 -61 2.038
PCl5 Phosphorus pentachloride 2 A1' 370 265 -105 1.396
FO Oxygen monofluoride 1 Σ 1053 2329 1276 0.452
FO Oxygen monofluoride 1 Σ 1053 2329 1276 0.452
NO Nitric oxide 1 Σ 1904 3347 1443 0.569
NO2 Nitrogen dioxide 3 B2 1618 2378 760 0.680
N2O3 Dinitrogen trioxide 9 A" 63 164 101 0.384
Li2O dilithium oxide 3 Πu 112 58 -53 1.915
C3 carbon trimer 3 Πu 63 172 108 0.369
C3 carbon trimer 3 Πu 63 172 109 0.368
C3 carbon trimer 3 Πu 63 172 108 0.369
C3 carbon trimer 3 Πu 63 172 109 0.368
C5H5- cylopentadienyl anion 8 E1" 625 473 -152 1.321
C5H5- cylopentadienyl anion 14 E2" 600 450 -150 1.332
CaOH Calcium monohydroxide 2 Σ 353 625 272 0.565
CaOH Calcium monohydroxide 3 Π 609 361 -248 1.687
N2O4 Dinitrogen tetroxide 9 B2u 265 196 -69 1.354
ClNO2 Nitryl chloride 3 A1 364 280 -84 1.302
PS phosphorus sulfide 1 Σ 739 1288 549 0.574
H3O+ hydronium 2 A1 954 720 -234 1.325
AlO Aluminum monoxide 1 Σ 979 744 -235 1.316
SF5Cl sulfur chloropentafluoride 5 B1 625 456 -169 1.370
SF5Cl sulfur chloropentafluoride 7 B2 505 309 -196 1.636
SF5Cl sulfur chloropentafluoride 11 E 397 243 -154 1.630
FO2 Dioxygen monofluoride 2 A' 579 1229 650 0.471
FO2 Dioxygen monofluoride 3 A' 376 654 278 0.575
SiH- silicon monohydride anion 1 Σ 2175 1737 -438 1.252
SiH- silicon monohydride anion 1 Σ 2175 1737 -438 1.252
SiH- silicon monohydride anion 1 Σ 2175 1737 -438 1.252
SiH- silicon monohydride anion 1 Σ 2175 1737 -438 1.252
FO2 Dioxygen monofluoride 1 A' 1487 2694 1207 0.552
GeH2 germylene 1 A1 1856 926 -930 2.004
GeH2 germylene 2 A1 916 1848 932 0.496
SCN thiocyanato radical 1 Σ 1942 2404 462 0.808
ZnH Zinc monohydride 1 Σ 1608 1070 -537 1.502
PO Phosphorus monoxide 1 Σ 1233 3543 2310 0.348
Mg2 Magnesium diatomic 1 Σg 51 29 -22 1.747
Mg2 Magnesium diatomic 1 Σg 51 29 -22 1.747
Mg2 Magnesium diatomic 1 Σg 51 29 -22 1.747
Mg2 Magnesium diatomic 1 Σg 51 29 -22 1.747
ZnCH3 Zinc monomethyl 6 E 315 622 307 0.506
H2OH2O water dimer 7 A' 143 206 63 0.696
H2OH2O water dimer 8 A' 103 149 46 0.691
H2OH2O water dimer 11 A" 108 168 60 0.644
F3- trifluoride anion 1 Σg 461 377 -84 1.222
ClOO chloroperoxy radical 2 A' 414 1057 643 0.391
ClOO chloroperoxy radical 3 A' 201 487 286 0.413
NCO isocyanato radical 1 Σ 1921 2350 429 0.817
H2POH Phosphinous acid 9 A" 375 271 -104 1.383
AsN Arsenic mononitride 1 Σ 1069 825 -243 1.295
ONONO Nitrosyl nitrite 9 B2 380 220 -160 1.725