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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(2df,p)
Calculated values were scaled by 0.9577.

Species Name mode Symmetry Experiment Theory difference ratio
CH3COOH Acetic acid 18 A" 93 75 -18 1.245
CH3CONH2 Acetamide 20 A 259 98 -161 2.642
C3H4O2 β–Propiolactone 21 A" 113 173 60 0.652
CH3OH Methyl alcohol 12 A" 200 310 110 0.645
CH3OH Methyl alcohol 12 A" 200 312 112 0.642
CH3OH Methyl alcohol 12 A" 200 310 110 0.645
CH3OH Methyl alcohol 12 A" 200 312 112 0.642
C2H6O2S Dimethyl sulfone 13 A2 326 271 -55 1.201
C2H6O2S Dimethyl sulfone 20 B1 262 198 -64 1.321
CHONH2 formamide 12 A" 289 168 -120 1.715
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 227 -49 1.215
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 228 -48 1.209
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 227 -49 1.215
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 228 -48 1.209
CH3COCl Acetyl Chloride 15 A" 166 134 -32 1.238
CBr2F2 Methane, dibromodifluoro- 3 A1 140 338 198 0.414
C3F8 perfluoropropane 9 A1 151 122 -29 1.239
C2F6 hexafluoroethane 4 A1u 68 49 -19 1.376
C3F8 perfluoropropane 13 A2 276 198 -78 1.397
C3F8 perfluoropropane 19 B1 219 171 -48 1.284
CHOCH(CH3)CH3 Propanal, 2-methyl- 16 A' 632 519 -113 1.218
CHOCH(CH3)CH3 Propanal, 2-methyl- 17 A' 395 321 -74 1.230
CH3COOCH3 methyl acetate 26 A" 136 73 -63 1.870
CH3COOCH3 methyl acetate 27 A" 110 47 -63 2.320
C6H4O2 parabenzoquinone 30 B3u 109 89 -19 1.217
C3H6O 2-Propen-1-ol 24 A 188 112 -76 1.685
C3H6O 2-Propen-1-ol 22 A 377 306 -71 1.233
C5H12 Pentane 23 A2 131 109 -22 1.201
CH3CH2CHO Propanal 24 A" 135 95 -40 1.417
C4H8O2 1,4-Dioxane 19 Au 288 236 -52 1.219
C5H8 Cyclopentene 18 A' 254 145 -109 1.748
C4H6O2 2,3-Butanedione 9 Ag 614 507 -107 1.210
C4H6O2 2,3-Butanedione 13 Au 1111 908 -203 1.223
C4H6O2 2,3-Butanedione 21 Bg 240 134 -106 1.794
C6H4 Benzyne 24 B2 472 334 -138 1.411
C5H12 Propane, 2,2-dimethyl- 12 T1 203 292 89 0.696
C2H3NO3 Oxamic acid 3 A' 2600 3475 875 0.748
C2H3NO3 Oxamic acid 15 A' 328 256 -72 1.281
C2H3NO3 Oxamic acid 16 A" 984 811 -173 1.213
C2H3NO3 Oxamic acid 17 A" 815 661 -154 1.233
C2H3NO3 Oxamic acid 18 A" 745 619 -126 1.203
C2H3NO3 Oxamic acid 21 A" 162 74 -88 2.198
Zn(CH3)2 dimethyl zinc 11 E' 134 100 -34 1.342
C5H8 1,4-Pentadiene 16 A 137 280 143 0.490
C6H10 1,5-Hexadiene 14 Ag 351 265 -86 1.322
C6H10 1,5-Hexadiene 29 Bg 264 214 -50 1.232
COBr2 Carbonic dibromide 4 B1 757 522 -235 1.451
COBr2 Carbonic dibromide 6 B2 512 349 -163 1.469
CH3SSCH3 Disulfide, dimethyl 13 A 117 93 -24 1.258
CH2D2 methane-d2 6 B1 3013 2265 -748 1.330
CH2D2 methane-d2 8 B2 2234 3060 826 0.730
C6H8 1,3,5-Hexatriene, (E)- 36 Bu 170 137 -33 1.244
NaOH sodium hydroxide 3 Π 300 139 -161 2.159
CH3C(SCH3)HCH3 Propane, 2-(methylthio)- 37 A 215 168 -47 1.282
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 207 63 0.697
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 347 -109 1.315
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 141 -30 1.216
CH3OCH2CN Methoxyacetonitrile 15 A' 243 175 -68 1.390
CH3OCH2CN Methoxyacetonitrile 24 A" 113 86 -27 1.316
CH3 Methyl radical 2 A2" 606 427 -180 1.421
CH3 Methyl radical 2 A2" 606 427 -180 1.421
CH3 Methyl radical 2 A2" 606 427 -180 1.421
CH3 Methyl radical 2 A2" 606 427 -180 1.421
C2H5 Ethyl radical 9 A' 528 439 -89 1.203
CH2OH Hydroxymethyl radical 9 A 234 432 198 0.541
C6H8 1,3,5-Hexatriene, (Z)- 11 A1 1136 859 -277 1.322
C6H8 1,3,5-Hexatriene, (Z)- 19 A2 264 147 -117 1.799
C6H8 1,3,5-Hexatriene, (Z)- 24 B1 358 99 -259 3.632
CHOCHCHCH3 2-Butenal 18 A' 230 187 -43 1.227
C4H6 Methylenecyclopropane 17 B1 360 290 -70 1.240
C2Cl2+ dichloroacetylene cation 5 Πu 233 191 -42 1.217
BF3+ boron trifluoride cation 3 E' 1662 952 -709 1.745
BF3+ boron trifluoride cation 4 E' 411 -148 -559 -2.786
GaF3 Gallium trifluoride 4 E' 192 111 -81 1.732
ZnCN Zinc monocyanide 3 Π 212 133 -79 1.591
PCl5 Phosphorus pentachloride 2 A1' 370 283 -87 1.310
N2O3 Dinitrogen trioxide 9 A" 63 149 86 0.423
Li2O dilithium oxide 3 Πu 112 162 50 0.691
SiH- silicon monohydride anion 1 Σ 2175 1786 -389 1.218
SiH- silicon monohydride anion 1 Σ 2175 1786 -389 1.218
SiH- silicon monohydride anion 1 Σ 2175 1786 -389 1.218
SiH- silicon monohydride anion 1 Σ 2175 1786 -389 1.218
C3 carbon trimer 3 Πu 63 122 59 0.518
C3 carbon trimer 3 Πu 63 122 59 0.518
SF5Cl sulfur chloropentafluoride 11 E 397 255 -142 1.557
C3 carbon trimer 3 Πu 63 122 59 0.518
C3 carbon trimer 3 Πu 63 122 59 0.518
SF5Cl sulfur chloropentafluoride 5 B1 625 480 -145 1.303
SF5Cl sulfur chloropentafluoride 7 B2 505 324 -181 1.560
ZnH2 Zinc hydride 3 Πu 633 393 -240 1.611
H3O+ hydronium 2 A1 954 788 -166 1.211
Cl3- trichloride anion 2 Σu 327 258 -69 1.268
Mg2 Magnesium diatomic 1 Σg 51 74 23 0.689
Mg2 Magnesium diatomic 1 Σg 51 74 23 0.689
ZnCH3 Zinc monomethyl 6 E 315 565 250 0.557
H2OH2O water dimer 11 A" 108 162 54 0.666
H2OH2O water dimer 12 A" 88 57 -31 1.531
Mg2 Magnesium diatomic 1 Σg 51 74 23 0.689
Mg2 Magnesium diatomic 1 Σg 51 74 23 0.689
GeH2 germylene 1 A1 1856 914 -942 2.031
GeH2 germylene 2 A1 916 1888 972 0.485
H2POH Phosphinous acid 9 A" 375 262 -114 1.434