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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 0.9493.

Species Name mode Symmetry Experiment Theory difference ratio
CH3COOH Acetic acid 18 A" 93 76 -17 1.230
CH3OH Methyl alcohol 12 A" 200 330 130 0.606
CH3OH Methyl alcohol 12 A" 200 330 130 0.607
CH3OH Methyl alcohol 12 A" 200 330 130 0.606
CH3OH Methyl alcohol 12 A" 200 330 130 0.607
CH3CONH2 Acetamide 20 A 259 165 -94 1.566
C3H4O2 β–Propiolactone 21 A" 113 170 57 0.663
C2H6O2S Dimethyl sulfone 13 A2 326 267 -59 1.223
C2H6O2S Dimethyl sulfone 20 B1 262 208 -54 1.260
CHONH2 formamide 12 A" 289 135 -154 2.143
CH3COCl Acetyl Chloride 15 A" 166 129 -37 1.282
CBr2F2 Methane, dibromodifluoro- 3 A1 140 323 183 0.433
C2F6 hexafluoroethane 4 A1u 68 41 -27 1.648
C3F8 perfluoropropane 13 A2 276 195 -81 1.412
C3F8 perfluoropropane 19 B1 219 181 -38 1.209
CHOCH(CH3)CH3 Propanal, 2-methyl- 16 A' 632 518 -114 1.219
CHOCH(CH3)CH3 Propanal, 2-methyl- 17 A' 395 324 -71 1.219
CHOCH(CH3)CH3 Propanal, 2-methyl- 33 A" 75 61 -14 1.225
CH3COOCH3 methyl acetate 26 A" 136 80 -56 1.704
CH3COOCH3 methyl acetate 27 A" 110 49 -61 2.254
C3H6O 2-Propen-1-ol 22 A 377 309 -69 1.223
C3H6O 2-Propen-1-ol 24 A 188 112 -76 1.685
C5H12 Pentane 23 A2 131 107 -24 1.222
C3H2N2 Malononitrile 6 A1 167 139 -28 1.205
CH3CH2CHO Propanal 24 A" 135 104 -31 1.293
C5H8 Cyclopentene 18 A' 254 149 -105 1.704
C2H4O3 trioxolane124 21 B 193 161 -32 1.201
C4H6O2 2,3-Butanedione 9 Ag 614 504 -110 1.217
C4H6O2 2,3-Butanedione 13 Au 1111 914 -197 1.215
C4H6O2 2,3-Butanedione 21 Bg 240 102 -138 2.353
C3O2 Carbon suboxide 7 Πu 61 112 51 0.547
C6H4 Benzyne 24 B2 472 370 -102 1.276
C2H3NO3 Oxamic acid 3 A' 2600 3450 850 0.754
C2H3NO3 Oxamic acid 15 A' 328 252 -76 1.303
C2H3NO3 Oxamic acid 16 A" 984 786 -198 1.252
C2H3NO3 Oxamic acid 17 A" 815 664 -151 1.228
C2H3NO3 Oxamic acid 18 A" 745 614 -131 1.212
C2H3NO3 Oxamic acid 21 A" 162 70 -92 2.329
C5H12 Propane, 2,2-dimethyl- 12 T1 203 295 92 0.688
C5H8 1,4-Pentadiene 16 A 137 282 145 0.486
C6H10 1,5-Hexadiene 14 Ag 351 273 -78 1.284
C6H10 1,5-Hexadiene 29 Bg 264 208 -56 1.268
COBr2 Carbonic dibromide 4 B1 757 502 -255 1.508
COBr2 Carbonic dibromide 6 B2 512 334 -178 1.534
CH3SSCH3 Disulfide, dimethyl 13 A 117 97 -20 1.203
CH2D2 methane-d2 6 B1 3013 2253 -760 1.337
CH2D2 methane-d2 8 B2 2234 3042 808 0.734
C6H8 1,3,5-Hexatriene, (E)- 36 Bu 170 138 -32 1.236
CH3C(SCH3)HCH3 Propane, 2-(methylthio)- 37 A 215 176 -39 1.221
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 210 66 0.684
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 341 -115 1.337
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 139 -32 1.227
CH3OCH2CN Methoxyacetonitrile 15 A' 243 173 -70 1.405
CH3OCH2CN Methoxyacetonitrile 24 A" 113 86 -27 1.310
C2H5 Ethyl radical 9 A' 528 427 -101 1.238
CH3 Methyl radical 2 A2" 606 401 -206 1.513
CH3 Methyl radical 2 A2" 606 401 -206 1.513
CH3 Methyl radical 2 A2" 606 401 -206 1.513
CH3 Methyl radical 2 A2" 606 401 -206 1.513
C6H8 1,3,5-Hexatriene, (Z)- 19 A2 264 145 -119 1.824
C6H8 1,3,5-Hexatriene, (Z)- 24 B1 358 98 -260 3.672
CH2OH Hydroxymethyl radical 9 A 234 439 205 0.533
C6H8 1,3,5-Hexatriene, (Z)- 11 A1 1136 863 -273 1.316
CHOCHCHCH3 2-Butenal 18 A' 230 187 -43 1.230
C4H6 Methylenecyclopropane 17 B1 360 281 -79 1.282
C2Cl2+ dichloroacetylene cation 5 Πu 233 183 -50 1.275
BF3+ boron trifluoride cation 3 E' 1662 939 -723 1.770
BF3+ boron trifluoride cation 4 E' 411 -104 -515 -3.941
MgF2 Magnesium fluoride 3 Πu 165 133 -32 1.245
SF4 Sulfur tetrafluoride 4 A1 228 187 -41 1.220
AsH3+ Arsine cation 2 A1 452 676 224 0.669
BrF5 bromine pentafluoride 6 B2 281 210 -71 1.339
PCl5 Phosphorus pentachloride 2 A1' 370 273 -97 1.355
ZnCN Zinc monocyanide 3 Π 212 68 -144 3.122
N2O3 Dinitrogen trioxide 9 A" 63 145 82 0.436
C3 carbon trimer 3 Πu 63 141 78 0.450
C3 carbon trimer 3 Πu 63 138 75 0.458
C3 carbon trimer 3 Πu 63 141 78 0.450
C3 carbon trimer 3 Πu 63 138 75 0.458
NO3 Nitrogen trioxide 3 E' 1492 1141 -352 1.308
NO3 Nitrogen trioxide 4 E' 360 145 -215 2.490
SiH- silicon monohydride anion 1 Σ 2175 1752 -423 1.241
SiH- silicon monohydride anion 1 Σ 2175 1752 -423 1.241
SiH- silicon monohydride anion 1 Σ 2175 1752 -423 1.241
SiH- silicon monohydride anion 1 Σ 2175 1752 -423 1.241
SF5Cl sulfur chloropentafluoride 11 E 397 239 -158 1.658
SF5Cl sulfur chloropentafluoride 5 B1 625 447 -178 1.397
SF5Cl sulfur chloropentafluoride 7 B2 505 306 -199 1.648
ZnH2 Zinc hydride 3 Πu 633 491 -142 1.288
GeH2 germylene 1 A1 1856 901 -955 2.060
GeH2 germylene 2 A1 916 1748 832 0.524
H2OH2O water dimer 7 A' 143 210 67 0.681
H2OH2O water dimer 11 A" 108 163 55 0.662
H2OH2O water dimer 12 A" 88 66 -22 1.325
H2POH Phosphinous acid 9 A" 375 254 -121 1.478
Cl3- trichloride anion 2 Σu 327 262 -65 1.246
ZnCH3 Zinc monomethyl 6 E 315 585 270 0.538