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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 mPW1PW91/6-311G*
Calculated values were scaled by 0.9544.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 176 63 0.644
CH3CONH2 Acetamide 20 A 259 199 -60 1.302
CH3COOH Acetic acid 18 A" 93 69 -24 1.349
CH3OH Methyl alcohol 12 A" 200 342 142 0.585
CH3OH Methyl alcohol 12 A" 200 342 142 0.586
CH3OH Methyl alcohol 12 A" 200 342 142 0.585
CH3OH Methyl alcohol 12 A" 200 342 142 0.586
C2H6O2S Dimethyl sulfone 20 B1 262 210 -52 1.246
CH3CCl3 Ethane, 1,1,1-trichloro- 6 A2 214 311 97 0.688
CHONH2 formamide 12 A" 289 210 -79 1.377
CH3COCl Acetyl Chloride 15 A" 166 137 -29 1.215
CBr2F2 Methane, dibromodifluoro- 3 A1 140 327 187 0.428
C2F6 hexafluoroethane 4 A1u 68 55 -13 1.239
C3F8 perfluoropropane 13 A2 276 214 -62 1.292
CH3COOCH3 methyl acetate 27 A" 110 36 -74 3.029
C6H4O2 parabenzoquinone 30 B3u 109 89 -19 1.214
C3H6O 2-Propen-1-ol 24 A 188 113 -75 1.658
C5H12 Pentane 23 A2 131 107 -24 1.225
CH2C(CH3)CH3 1-Propene, 2-methyl- 15 A2 193 155 -38 1.244
C4H8O2 1,4-Dioxane 19 Au 288 235 -53 1.224
C5H8 Cyclopentene 18 A' 254 147 -107 1.729
C4H6O2 2,3-Butanedione 9 Ag 614 507 -107 1.211
C4H6O2 2,3-Butanedione 13 Au 1111 921 -190 1.206
C4H6O2 2,3-Butanedione 21 Bg 240 101 -139 2.373
C3H6O Oxetane 12 A2 986 814 -172 1.212
C5H12 Propane, 2,2-dimethyl- 12 T1 203 306 103 0.663
C2H3NO3 Oxamic acid 21 A" 162 70 -92 2.305
C2H3NO3 Oxamic acid 3 A' 2600 3479 879 0.747
C2H3NO3 Oxamic acid 15 A' 328 259 -69 1.267
C2H3NO3 Oxamic acid 16 A" 984 815 -169 1.207
C2H3NO3 Oxamic acid 17 A" 815 676 -139 1.205
C5H8 1,4-Pentadiene 16 A 137 287 150 0.477
C5H8 1,4-Pentadiene 17 A 102 85 -17 1.203
C6H10 1,5-Hexadiene 14 Ag 351 255 -96 1.377
C6H10 1,5-Hexadiene 29 Bg 264 189 -75 1.397
COBr2 Carbonic dibromide 4 B1 757 504 -253 1.501
COBr2 Carbonic dibromide 6 B2 512 340 -172 1.505
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 187 -40 1.213
CH3SSCH3 Disulfide, dimethyl 13 A 117 95 -22 1.231
CH2D2 methane-d2 6 B1 3013 2243 -770 1.344
CH2D2 methane-d2 8 B2 2234 3028 794 0.738
C6H8 1,3,5-Hexatriene, (E)- 36 Bu 170 141 -29 1.202
NaOH sodium hydroxide 3 Π 300 94 -206 3.191
ZnS Zinc sulfide 1 Σ 459 354 -105 1.295
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 207 63 0.694
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 207 63 0.695
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 207 63 0.694
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 207 63 0.695
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 344 -112 1.326
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 344 -112 1.327
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 344 -112 1.326
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 344 -112 1.327
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 136 -35 1.260
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 135 -36 1.269
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 136 -35 1.260
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 135 -36 1.269
C2H5 Ethyl radical 9 A' 528 439 -89 1.203
CH3 Methyl radical 2 A2" 606 444 -162 1.366
CH3 Methyl radical 2 A2" 606 444 -162 1.366
CH3 Methyl radical 2 A2" 606 444 -162 1.366
CH3 Methyl radical 2 A2" 606 444 -162 1.366
CH2OH Hydroxymethyl radical 9 A 234 437 203 0.536
OH- hydroxide anion 1 Σ 3738 3334 -404 1.121
C6H8 1,3,5-Hexatriene, (Z)- 11 A1 1136 865 -271 1.314
C6H8 1,3,5-Hexatriene, (Z)- 19 A2 264 145 -119 1.815
C6H8 1,3,5-Hexatriene, (Z)- 24 B1 358 98 -260 3.660
C4H6 Methylenecyclopropane 17 B1 360 279 -81 1.289
BF3+ boron trifluoride cation 3 E' 1662 883 -779 1.883
BF3+ boron trifluoride cation 4 E' 411 -219 -630 -1.874
C2Cl2+ dichloroacetylene cation 5 Πu 233 184 -49 1.264
BrF5 bromine pentafluoride 6 B2 281 208 -73 1.354
ZnCl Zinc monochloride 1 Σ 391 270 -121 1.447
N2O3 Dinitrogen trioxide 9 A" 63 144 81 0.438
PCl5 Phosphorus pentachloride 2 A1' 370 260 -110 1.424
CaF2 Calcium difluoride 2 A1 120 75 -45 1.598
AsH3+ Arsine cation 2 A1 452 686 234 0.659
CaOH Calcium monohydroxide 2 Σ 353 636 283 0.555
CaOH Calcium monohydroxide 3 Π 609 379 -230 1.608
SiH- silicon monohydride anion 1 Σ 2175 1727 -448 1.259
SiH- silicon monohydride anion 1 Σ 2175 1727 -448 1.259
SiH- silicon monohydride anion 1 Σ 2175 1727 -448 1.259
SiH- silicon monohydride anion 1 Σ 2175 1727 -448 1.259
SF5Cl sulfur chloropentafluoride 5 B1 625 447 -178 1.398
SF5Cl sulfur chloropentafluoride 7 B2 505 304 -201 1.662
SF5Cl sulfur chloropentafluoride 11 E 397 240 -157 1.654
H3O+ hydronium 2 A1 954 686 -269 1.392
ZnH Zinc monohydride 1 Σ 1608 1101 -506 1.460
Cl3- trichloride anion 2 Σu 327 248 -79 1.320
H2OH2O water dimer 11 A" 108 181 73 0.598
H2OH2O water dimer 12 A" 88 58 -30 1.519
FO2 Dioxygen monofluoride 3 A' 376 213 -163 1.763
FO2 Dioxygen monofluoride 2 A' 579 369 -210 1.569
GeH2 germylene 2 A1 916 1819 903 0.504
GeH2 germylene 1 A1 1856 910 -946 2.039
H2OH2O water dimer 7 A' 143 218 75 0.657
H2POH Phosphinous acid 9 A" 375 259 -116 1.447
ClOO chloroperoxy radical 3 A' 201 125 -77 1.616
ClOO chloroperoxy radical 2 A' 414 269 -145 1.538
Mg2 Magnesium diatomic 1 Σg 51 84 33 0.607
Mg2 Magnesium diatomic 1 Σg 51 84 33 0.607
Mg2 Magnesium diatomic 1 Σg 51 84 33 0.607
Mg2 Magnesium diatomic 1 Σg 51 84 33 0.607
ZnCH3 Zinc monomethyl 6 E 315 597 282 0.527