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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
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
CH3CONH2 Acetamide 20 A 259 199 -60 1.302
C2H6O2S Dimethyl sulfone 20 B1 262 210 -52 1.246
C3H4O2 β–Propiolactone 21 A" 113 176 63 0.644
CH3OH Methyl alcohol 12 A" 200 342 142 0.585
CH3OH Methyl alcohol 12 A" 200 342 142 0.586
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 21 Bg 240 101 -139 2.373
C5H12 Propane, 2,2-dimethyl- 12 T1 203 306 103 0.663
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
C2H3NO3 Oxamic acid 21 A" 162 70 -92 2.305
C4H6O2 2,3-Butanedione 13 Au 1111 921 -190 1.206
C4H6O2 2,3-Butanedione 9 Ag 614 507 -107 1.211
C2H3NO3 Oxamic acid 3 A' 2600 3479 879 0.747
C3H6O Oxetane 12 A2 986 814 -172 1.212
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
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 187 -40 1.213
CH3SSCH3 Disulfide, dimethyl 13 A 117 95 -22 1.231
COBr2 Carbonic dibromide 6 B2 512 340 -172 1.505
COBr2 Carbonic dibromide 4 B1 757 504 -253 1.501
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
ZnS Zinc sulfide 1 Σ 459 354 -105 1.295
NaOH sodium hydroxide 3 Π 300 94 -206 3.191
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
CH2OH Hydroxymethyl radical 9 A 234 437 203 0.536
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
OH- hydroxide anion 1 Σ 3738 3334 -404 1.121
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
C4H6 Methylenecyclopropane 17 B1 360 279 -81 1.289
BF3+ boron trifluoride cation 4 E' 411 -219 -630 -1.874
BF3+ boron trifluoride cation 3 E' 1662 883 -779 1.883
C2Cl2+ dichloroacetylene cation 5 Πu 233 184 -49 1.264
ZnCl Zinc monochloride 1 Σ 391 270 -121 1.447
AsH3+ Arsine cation 2 A1 452 686 234 0.659
PCl5 Phosphorus pentachloride 2 A1' 370 260 -110 1.424
BrF5 bromine pentafluoride 6 B2 281 208 -73 1.354
CaF2 Calcium difluoride 2 A1 120 75 -45 1.598
N2O3 Dinitrogen trioxide 9 A" 63 144 81 0.438
CaOH Calcium monohydroxide 2 Σ 353 636 283 0.555
CaOH Calcium monohydroxide 3 Π 609 379 -230 1.608
ZnH Zinc monohydride 1 Σ 1608 1101 -506 1.460
FO2 Dioxygen monofluoride 2 A' 579 369 -210 1.569
FO2 Dioxygen monofluoride 3 A' 376 213 -163 1.763
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
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
H2OH2O water dimer 7 A' 143 218 75 0.657
H2OH2O water dimer 11 A" 108 181 73 0.598
H2OH2O water dimer 12 A" 88 58 -30 1.519
H2POH Phosphinous acid 9 A" 375 259 -116 1.447
ClOO chloroperoxy radical 2 A' 414 269 -145 1.538
ClOO chloroperoxy radical 3 A' 201 125 -77 1.616
Cl3- trichloride anion 2 Σu 327 248 -79 1.320
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
GeH2 germylene 1 A1 1856 910 -946 2.039
GeH2 germylene 2 A1 916 1819 903 0.504