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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 0.9567.

Species Name mode Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 A" 200 318 118 0.629
CH3OH Methyl alcohol 12 A" 200 318 118 0.629
CH3OH Methyl alcohol 12 A" 200 318 118 0.629
CH3OH Methyl alcohol 12 A" 200 318 118 0.629
CH3COOH Acetic acid 18 A" 93 72 -21 1.285
CH3CONH2 Acetamide 20 A 259 196 -63 1.322
C3H4O2 β–Propiolactone 21 A" 113 175 62 0.645
C2H6O2S Dimethyl sulfone 20 B1 262 207 -55 1.267
CH3CCl3 Ethane, 1,1,1-trichloro- 6 A2 214 308 94 0.696
CHONH2 formamide 12 A" 289 225 -64 1.285
CH3COCl Acetyl Chloride 15 A" 166 137 -29 1.210
CBr2F2 Methane, dibromodifluoro- 3 A1 140 328 188 0.427
C2F6 hexafluoroethane 4 A1u 68 55 -13 1.232
C3F8 perfluoropropane 13 A2 276 214 -62 1.289
CHOCH(CH3)CH3 Propanal, 2-methyl- 16 A' 632 526 -106 1.203
CHOCH(CH3)CH3 Propanal, 2-methyl- 33 A" 75 60 -15 1.243
CH3COOCH3 methyl acetate 27 A" 110 30 -80 3.669
C6H4O2 parabenzoquinone 30 B3u 109 89 -20 1.222
C3H6O 2-Propen-1-ol 22 A 377 314 -63 1.201
C3H6O 2-Propen-1-ol 24 A 188 113 -75 1.658
CH3OCHO methyl formate 18 A" 130 108 -22 1.202
C5H12 Pentane 23 A2 131 106 -25 1.231
C4H8O2 1,4-Dioxane 19 Au 288 235 -53 1.228
CH2C(CH3)CH3 1-Propene, 2-methyl- 15 A2 193 156 -37 1.238
C5H8 Cyclopentene 18 A' 254 146 -108 1.738
C4H6O2 2,3-Butanedione 9 Ag 614 508 -106 1.208
C4H6O2 2,3-Butanedione 13 Au 1111 913 -198 1.217
C4H6O2 2,3-Butanedione 21 Bg 240 91 -149 2.639
C2H3NO3 Oxamic acid 3 A' 2600 3474 874 0.748
C2H3NO3 Oxamic acid 15 A' 328 259 -69 1.265
C2H3NO3 Oxamic acid 16 A" 984 813 -171 1.211
C2H3NO3 Oxamic acid 17 A" 815 657 -158 1.240
C2H3NO3 Oxamic acid 18 A" 745 612 -133 1.216
C2H3NO3 Oxamic acid 21 A" 162 69 -93 2.333
C5H12 Propane, 2,2-dimethyl- 12 T1 203 301 98 0.676
C3H6O Oxetane 12 A2 986 811 -175 1.216
C6H10 1,5-Hexadiene 29 Bg 264 180 -84 1.464
C6H10 1,5-Hexadiene 14 Ag 351 252 -99 1.394
C5H8 1,4-Pentadiene 16 A 137 286 149 0.479
C5H8 1,4-Pentadiene 17 A 102 85 -17 1.207
COBr2 Carbonic dibromide 4 B1 757 505 -252 1.498
COBr2 Carbonic dibromide 6 B2 512 341 -171 1.502
CH2D2 methane-d2 6 B1 3013 2246 -767 1.341
CH2D2 methane-d2 8 B2 2234 3034 800 0.736
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 187 -40 1.216
NaOH sodium hydroxide 3 Π 300 135 -165 2.221
ZnS Zinc sulfide 1 Σ 459 355 -104 1.292
C6H8 1,3,5-Hexatriene, (E)- 36 Bu 170 140 -30 1.216
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 207 63 0.694
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 346 -110 1.319
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 137 -34 1.246
CH3OO methylperoxy radical 12 A" 170 136 -34 1.246
CH3 Methyl radical 2 A2" 606 475 -132 1.278
CH3 Methyl radical 2 A2" 606 475 -132 1.278
CH3 Methyl radical 2 A2" 606 475 -132 1.278
CH3 Methyl radical 2 A2" 606 475 -132 1.278
CH2OH Hydroxymethyl radical 9 A 234 414 180 0.566
C6H8 1,3,5-Hexatriene, (Z)- 11 A1 1136 863 -273 1.317
C6H8 1,3,5-Hexatriene, (Z)- 19 A2 264 146 -118 1.810
C6H8 1,3,5-Hexatriene, (Z)- 24 B1 358 97 -261 3.699
C4H6 Methylenecyclopropane 17 B1 360 282 -78 1.276
C2Cl2+ dichloroacetylene cation 5 Πu 233 185 -48 1.261
BF3+ boron trifluoride cation 3 E' 1662 885 -777 1.878
BF3+ boron trifluoride cation 4 E' 411 -220 -631 -1.870
BrF5 bromine pentafluoride 6 B2 281 208 -73 1.351
CaF2 Calcium difluoride 2 A1 120 75 -45 1.594
ZnCl Zinc monochloride 1 Σ 391 271 -120 1.443
PCl5 Phosphorus pentachloride 2 A1' 370 260 -110 1.422
N2O3 Dinitrogen trioxide 9 A" 63 144 81 0.437
CaOH Calcium monohydroxide 3 Π 609 366 -243 1.663
CaOH Calcium monohydroxide 2 Σ 353 635 282 0.556
SiH- silicon monohydride anion 1 Σ 2175 1756 -419 1.238
SiH- silicon monohydride anion 1 Σ 2175 1757 -418 1.238
SiH- silicon monohydride anion 1 Σ 2175 1756 -419 1.238
SiH- silicon monohydride anion 1 Σ 2175 1757 -418 1.238
SF5Cl sulfur chloropentafluoride 5 B1 625 448 -177 1.394
SF5Cl sulfur chloropentafluoride 7 B2 505 304 -201 1.658
SF5Cl sulfur chloropentafluoride 11 E 397 241 -156 1.650
H3O+ hydronium 2 A1 954 759 -195 1.257
ZnH Zinc monohydride 1 Σ 1608 1226 -382 1.312
FO2 Dioxygen monofluoride 2 A' 579 368 -211 1.574
FO2 Dioxygen monofluoride 3 A' 376 213 -163 1.763
ClOO chloroperoxy radical 2 A' 414 267 -147 1.550
ClOO chloroperoxy radical 3 A' 201 124 -78 1.628
Cl3- trichloride anion 2 Σu 327 248 -79 1.317
GeH2 germylene 1 A1 1856 909 -947 2.043
GeH2 germylene 2 A1 916 1843 927 0.497
H2OH2O water dimer 11 A" 108 162 54 0.667
H2OH2O water dimer 12 A" 88 60 -28 1.472
H2POH Phosphinous acid 9 A" 375 251 -124 1.496
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 315 584 269 0.540