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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 B1B95/6-31G**
Calculated values were scaled by 0.9548.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 171 58 0.660
CH3CONH2 Acetamide 20 A 259 143 -116 1.807
CH3COOH Acetic acid 18 A" 93 76 -17 1.222
CH3OH Methyl alcohol 12 A" 200 323 123 0.619
CH3OH Methyl alcohol 12 A" 200 332 132 0.603
CH3OH Methyl alcohol 12 A" 200 323 123 0.619
CH3OH Methyl alcohol 12 A" 200 332 132 0.603
C2H6O2S Dimethyl sulfone 13 A2 326 267 -59 1.223
C2H6O2S Dimethyl sulfone 20 B1 262 207 -55 1.263
CHONH2 formamide 12 A" 289 186 -103 1.555
CH3COCl Acetyl Chloride 15 A" 166 129 -37 1.291
CBr2F2 Methane, dibromodifluoro- 3 A1 140 325 185 0.431
C2F6 hexafluoroethane 4 A1u 68 41 -27 1.645
C3F8 perfluoropropane 13 A2 276 197 -79 1.404
C3F8 perfluoropropane 19 B1 219 182 -37 1.202
CHOCH(CH3)CH3 Propanal, 2-methyl- 16 A' 632 518 -114 1.219
CHOCH(CH3)CH3 Propanal, 2-methyl- 17 A' 395 323 -72 1.221
CHOCH(CH3)CH3 Propanal, 2-methyl- 33 A" 75 60 -15 1.244
CH3COOCH3 methyl acetate 26 A" 136 58 -78 2.357
CH3COOCH3 methyl acetate 27 A" 110 39 -71 2.808
C3H6O 2-Propen-1-ol 22 A 377 308 -69 1.224
C3H6O 2-Propen-1-ol 24 A 188 111 -77 1.692
C5H12 Pentane 23 A2 131 108 -23 1.212
C3H2N2 Malononitrile 6 A1 167 138 -29 1.207
CH3CH2CHO Propanal 24 A" 135 95 -40 1.427
C5H8 Cyclopentene 18 A' 254 149 -105 1.710
C6H4 Benzyne 24 B2 472 371 -101 1.272
C4H6O2 2,3-Butanedione 21 Bg 240 113 -127 2.116
C4H6O2 2,3-Butanedione 13 Au 1111 910 -201 1.221
C4H6O2 2,3-Butanedione 9 Ag 614 507 -107 1.211
C3H6O Oxetane 12 A2 986 806 -180 1.224
C3H6O Oxetane 18 B1 90 24 -65 3.677
C5H12 Propane, 2,2-dimethyl- 12 T1 203 296 93 0.687
C2H3NO3 Oxamic acid 3 A' 2600 3466 866 0.750
C2H3NO3 Oxamic acid 15 A' 328 253 -75 1.296
C2H3NO3 Oxamic acid 16 A" 984 784 -200 1.255
C2H3NO3 Oxamic acid 17 A" 815 658 -157 1.238
C2H3NO3 Oxamic acid 18 A" 745 613 -132 1.216
C2H3NO3 Oxamic acid 21 A" 162 71 -91 2.273
C3O2 Carbon suboxide 7 Πu 61 113 52 0.539
C6H10 1,5-Hexadiene 14 Ag 351 270 -81 1.300
C6H10 1,5-Hexadiene 29 Bg 264 210 -54 1.254
C5H8 1,4-Pentadiene 16 A 137 282 145 0.486
COBr2 Carbonic dibromide 6 B2 512 336 -176 1.525
COBr2 Carbonic dibromide 4 B1 757 505 -252 1.499
CH3SSCH3 Disulfide, dimethyl 13 A 117 93 -24 1.260
CH2D2 methane-d2 6 B1 3013 2266 -747 1.329
CH2D2 methane-d2 8 B2 2234 3060 826 0.730
C6H8 1,3,5-Hexatriene, (E)- 36 Bu 170 138 -32 1.229
CH3C(SCH3)HCH3 Propane, 2-(methylthio)- 37 A 215 176 -39 1.220
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 212 68 0.680
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 343 -113 1.329
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 140 -31 1.220
CH3OCH2CN Methoxyacetonitrile 15 A' 243 173 -70 1.406
CH3OCH2CN Methoxyacetonitrile 24 A" 113 86 -27 1.315
C2H5 Ethyl radical 9 A' 528 438 -90 1.205
CH3 Methyl radical 2 A2" 606 421 -186 1.441
CH3 Methyl radical 2 A2" 606 421 -186 1.441
CH3 Methyl radical 2 A2" 606 421 -186 1.441
CH3 Methyl radical 2 A2" 606 421 -186 1.441
CH2OH Hydroxymethyl radical 9 A 234 432 198 0.541
C6H8 1,3,5-Hexatriene, (Z)- 11 A1 1136 863 -273 1.316
C6H8 1,3,5-Hexatriene, (Z)- 19 A2 264 145 -119 1.818
C6H8 1,3,5-Hexatriene, (Z)- 24 B1 358 98 -260 3.644
C4H6 Methylenecyclopropane 17 B1 360 281 -79 1.280
CHOCHCHCH3 2-Butenal 18 A' 230 187 -43 1.229
C2Cl2+ dichloroacetylene cation 5 Πu 233 184 -49 1.268
BF3+ boron trifluoride cation 3 E' 1662 944 -717 1.760
BF3+ boron trifluoride cation 4 E' 411 -105 -516 -3.919
AsH3+ Arsine cation 2 A1 452 671 219 0.673
BrF5 bromine pentafluoride 6 B2 281 211 -70 1.331
MgF2 Magnesium fluoride 3 Πu 165 133 -32 1.238
SF4 Sulfur tetrafluoride 4 A1 228 186 -42 1.228
ZnCN Zinc monocyanide 3 Π 212 68 -144 3.104
PCl5 Phosphorus pentachloride 2 A1' 370 272 -98 1.359
N2O3 Dinitrogen trioxide 9 A" 63 145 82 0.434
C3 carbon trimer 3 Πu 63 141 78 0.450
C3 carbon trimer 3 Πu 63 139 76 0.455
C3 carbon trimer 3 Πu 63 141 78 0.450
C3 carbon trimer 3 Πu 63 139 76 0.455
SF5Cl sulfur chloropentafluoride 11 E 397 241 -156 1.649
H3O+ hydronium 2 A1 954 752 -202 1.268
ZnH2 Zinc hydride 3 Πu 633 482 -151 1.313
SiH- silicon monohydride anion 1 Σ 2175 1769 -406 1.230
SiH- silicon monohydride anion 1 Σ 2175 1762 -413 1.234
SiH- silicon monohydride anion 1 Σ 2175 1769 -406 1.230
SiH- silicon monohydride anion 1 Σ 2175 1762 -413 1.234
SF5Cl sulfur chloropentafluoride 5 B1 625 450 -175 1.389
SF5Cl sulfur chloropentafluoride 7 B2 505 308 -197 1.638
H2OH2O water dimer 7 A' 143 211 68 0.677
H2OH2O water dimer 11 A" 108 164 56 0.659
H2OH2O water dimer 12 A" 88 67 -21 1.317
H2POH Phosphinous acid 9 A" 375 255 -120 1.470
ClOO chloroperoxy radical 3 A' 201 116 -86 1.741
ClOO chloroperoxy radical 2 A' 414 302 -112 1.372
GeH2 germylene 2 A1 916 1758 842 0.521
GeH2 germylene 1 A1 1856 906 -950 2.048
Cl3- trichloride anion 2 Σu 327 264 -63 1.239
ZnCH3 Zinc monomethyl 6 E 315 590 275 0.534