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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 B1B95/6-311G**
Calculated values were scaled by 0.9601.

Species Name mode Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 A" 200 318 118 0.628
CH3OH Methyl alcohol 12 A" 200 320 120 0.625
CH3OH Methyl alcohol 12 A" 200 318 118 0.628
CH3OH Methyl alcohol 12 A" 200 320 120 0.625
CH3CONH2 Acetamide 20 A 259 193 -65 1.338
C3H4O2 β–Propiolactone 21 A" 113 172 59 0.658
C2H6O2S Dimethyl sulfone 20 B1 262 203 -59 1.292
CHONH2 formamide 12 A" 289 216 -73 1.336
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 229 -47 1.204
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 229 -47 1.204
CH3COCl Acetyl Chloride 15 A" 166 135 -31 1.229
CBr2F2 Methane, dibromodifluoro- 3 A1 140 329 189 0.426
CHOCH(CH3)CH3 Propanal, 2-methyl- 33 A" 75 61 -14 1.224
C2F6 hexafluoroethane 4 A1u 68 52 -16 1.306
CH3COOCH3 methyl acetate 26 A" 136 88 -48 1.540
CH3COOCH3 methyl acetate 27 A" 110 43 -67 2.552
C3F8 perfluoropropane 9 A1 151 107 -44 1.406
C3F8 perfluoropropane 13 A2 276 209 -67 1.323
C3F8 perfluoropropane 19 B1 219 171 -48 1.282
CHOCH(CH3)CH3 Propanal, 2-methyl- 16 A' 632 522 -110 1.210
CHOCH(CH3)CH3 Propanal, 2-methyl- 17 A' 395 324 -71 1.219
C6H4O2 parabenzoquinone 30 B3u 109 88 -21 1.233
C3H6O 2-Propen-1-ol 24 A 188 113 -75 1.661
C3H6O 2-Propen-1-ol 22 A 377 310 -67 1.217
C5H12 Pentane 23 A2 131 105 -26 1.246
CH2C(CH3)CH3 1-Propene, 2-methyl- 15 A2 193 154 -39 1.254
C5H8 Cyclopentene 18 A' 254 155 -99 1.642
C4H8O2 1,4-Dioxane 19 Au 288 235 -53 1.223
CH3CH2CHO Propanal 24 A" 135 110 -25 1.233
C4H6O2 2,3-Butanedione 9 Ag 614 510 -104 1.204
C4H6O2 2,3-Butanedione 13 Au 1111 911 -200 1.219
C4H6O2 2,3-Butanedione 21 Bg 240 106 -134 2.262
C6H4 Benzyne 24 B2 472 387 -85 1.219
C2H3NO3 Oxamic acid 21 A" 162 72 -90 2.243
C2H3NO3 Oxamic acid 18 A" 745 613 -132 1.215
C2H3NO3 Oxamic acid 17 A" 815 658 -157 1.238
C2H3NO3 Oxamic acid 16 A" 984 807 -177 1.219
C2H3NO3 Oxamic acid 15 A' 328 252 -76 1.301
C2H3NO3 Oxamic acid 3 A' 2600 3471 871 0.749
C5H12 Propane, 2,2-dimethyl- 12 T1 203 295 92 0.689
C5H8 1,4-Pentadiene 16 A 137 285 148 0.480
C6H10 1,5-Hexadiene 14 Ag 351 265 -86 1.323
C6H10 1,5-Hexadiene 29 Bg 264 209 -55 1.265
COBr2 Carbonic dibromide 4 B1 757 504 -253 1.502
COBr2 Carbonic dibromide 6 B2 512 341 -171 1.500
CH2D2 methane-d2 6 B1 3013 2257 -756 1.335
CH2D2 methane-d2 8 B2 2234 3048 814 0.733
C6H8 1,3,5-Hexatriene, (E)- 36 Bu 170 139 -31 1.219
NaOH sodium hydroxide 3 Π 300 121 -179 2.478
ZnS Zinc sulfide 1 Σ 459 354 -105 1.295
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 214 70 0.672
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 346 -110 1.318
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 137 -34 1.244
CH3OCH2CN Methoxyacetonitrile 15 A' 243 174 -69 1.396
CH3OCH2CN Methoxyacetonitrile 24 A" 113 84 -29 1.342
CH3 Methyl radical 2 A2" 606 460 -147 1.320
CH3 Methyl radical 2 A2" 606 460 -147 1.320
CH3 Methyl radical 2 A2" 606 460 -147 1.320
CH3 Methyl radical 2 A2" 606 460 -147 1.320
CH2OH Hydroxymethyl radical 9 A 234 433 199 0.541
C6H8 1,3,5-Hexatriene, (Z)- 11 A1 1136 863 -273 1.317
C6H8 1,3,5-Hexatriene, (Z)- 19 A2 264 145 -119 1.816
C6H8 1,3,5-Hexatriene, (Z)- 24 B1 358 98 -260 3.639
CHOCHCHCH3 2-Butenal 18 A' 230 190 -40 1.212
BF3+ boron trifluoride cation 3 E' 1662 925 -737 1.796
BF3+ boron trifluoride cation 4 E' 411 -133 -544 -3.094
C4H6 Methylenecyclopropane 17 B1 360 281 -79 1.282
C2Cl2+ dichloroacetylene cation 5 Πu 233 189 -44 1.235
BrF5 bromine pentafluoride 6 B2 281 206 -75 1.361
ZnCl Zinc monochloride 1 Σ 391 264 -127 1.482
PCl5 Phosphorus pentachloride 2 A1' 370 261 -109 1.418
N2O3 Dinitrogen trioxide 9 A" 63 149 86 0.424
SiH- silicon monohydride anion 1 Σ 2175 1762 -413 1.235
SiH- silicon monohydride anion 1 Σ 2175 1761 -414 1.235
SiH- silicon monohydride anion 1 Σ 2175 1762 -413 1.235
SiH- silicon monohydride anion 1 Σ 2175 1761 -414 1.235
SF5Cl sulfur chloropentafluoride 5 B1 625 450 -175 1.389
SF5Cl sulfur chloropentafluoride 7 B2 505 308 -197 1.638
SF5Cl sulfur chloropentafluoride 11 E 397 242 -155 1.638
H3O+ hydronium 2 A1 954 758 -197 1.259
ZnH Zinc monohydride 1 Σ 1608 1147 -461 1.402
FO2 Dioxygen monofluoride 2 A' 579 405 -175 1.432
FO2 Dioxygen monofluoride 3 A' 376 217 -159 1.733
ClOO chloroperoxy radical 2 A' 414 290 -123 1.424
ClOO chloroperoxy radical 3 A' 201 132 -69 1.524
Cl3- trichloride anion 2 Σu 327 243 -84 1.348
GeH2 germylene 1 A1 1856 907 -949 2.045
GeH2 germylene 2 A1 916 1839 923 0.498
H2OH2O water dimer 11 A" 108 159 51 0.679
H2OH2O water dimer 12 A" 88 63 -25 1.395
H2POH Phosphinous acid 9 A" 375 252 -123 1.489
ZnCH3 Zinc monomethyl 6 E 315 578 263 0.545