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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 B3PW91/6-31G**
Calculated values were scaled by 0.9584.

Species Name mode Symmetry Experiment Theory difference ratio
CH3COOH Acetic acid 18 A" 93 73 -20 1.282
C3H4O2 β–Propiolactone 21 A" 113 176 63 0.642
CH3OH Methyl alcohol 12 A" 200 324 124 0.618
CH3OH Methyl alcohol 12 A" 200 323 123 0.619
CH3CONH2 Acetamide 20 A 259 151 -108 1.715
CH3OH Methyl alcohol 12 A" 200 324 124 0.618
CH3OH Methyl alcohol 12 A" 200 323 123 0.619
C2H6O2S Dimethyl sulfone 13 A2 326 269 -57 1.211
C2H6O2S Dimethyl sulfone 20 B1 262 209 -53 1.256
CH3COCH3 Acetone 12 A2 77 20 -57 3.857
CHONH2 formamide 12 A" 289 195 -93 1.478
CH3COCl Acetyl Chloride 15 A" 166 130 -36 1.282
CBr2F2 Methane, dibromodifluoro- 3 A1 140 320 180 0.437
C2F6 hexafluoroethane 4 A1u 68 48 -20 1.405
C3F8 perfluoropropane 13 A2 276 208 -68 1.326
CHOCH(CH3)CH3 Propanal, 2-methyl- 16 A' 632 523 -109 1.209
CH3COOCH3 methyl acetate 26 A" 136 112 -24 1.214
CH3COOCH3 methyl acetate 27 A" 110 43 -67 2.558
C3H6O 2-Propen-1-ol 22 A 377 312 -65 1.208
C3H6O 2-Propen-1-ol 24 A 188 112 -77 1.686
CH3OCHO methyl formate 18 A" 130 108 -22 1.201
C5H12 Pentane 23 A2 131 109 -22 1.205
C4H8O2 1,4-Dioxane 19 Au 288 240 -48 1.202
C5H8 Cyclopentene 18 A' 254 137 -117 1.849
C2H4O3 trioxolane124 21 B 193 157 -36 1.231
C4H6O2 2,3-Butanedione 9 Ag 614 504 -110 1.218
C4H6O2 2,3-Butanedione 13 Au 1111 913 -198 1.217
C4H6O2 2,3-Butanedione 21 Bg 240 95 -145 2.515
C6H4 Benzyne 24 B2 472 383 -89 1.232
C5H12 Propane, 2,2-dimethyl- 12 T1 203 303 100 0.671
C2H3NO3 Oxamic acid 15 A' 328 257 -71 1.276
C2H3NO3 Oxamic acid 16 A" 984 788 -196 1.248
C2H3NO3 Oxamic acid 17 A" 815 659 -156 1.237
C2H3NO3 Oxamic acid 18 A" 745 614 -131 1.214
C2H3NO3 Oxamic acid 21 A" 162 68 -94 2.372
C2H3NO3 Oxamic acid 3 A' 2600 3473 873 0.749
C3O2 Carbon suboxide 7 Πu 61 117 56 0.520
C3H6O Oxetane 12 A2 986 809 -177 1.219
C3H6O Oxetane 18 B1 90 52 -38 1.724
C6H10 1,5-Hexadiene 29 Bg 264 185 -79 1.430
C6H10 1,5-Hexadiene 14 Ag 351 254 -97 1.383
C5H8 1,4-Pentadiene 16 A 137 284 147 0.482
C5H8 1,4-Pentadiene 17 A 102 84 -18 1.211
COBr2 Carbonic dibromide 4 B1 757 504 -253 1.502
COBr2 Carbonic dibromide 6 B2 512 332 -180 1.543
CH3ONO Methyl nitrite 15 A" 186 124 -62 1.505
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 187 -40 1.215
CH3SSCH3 Disulfide, dimethyl 13 A 117 97 -20 1.212
CH2D2 methane-d2 6 B1 3013 2258 -755 1.334
CH2D2 methane-d2 8 B2 2234 3049 815 0.733
C2F2 difluoroacetylene 4 Πg 270 208 -62 1.296
C6H8 1,3,5-Hexatriene, (E)- 36 Bu 170 139 -31 1.219
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 206 62 0.699
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 206 62 0.699
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 206 62 0.699
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 206 62 0.699
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 343 -113 1.329
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 343 -113 1.329
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 343 -113 1.329
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 343 -113 1.329
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 141 -30 1.214
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 141 -30 1.215
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 141 -30 1.214
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 141 -30 1.215
CH2OH Hydroxymethyl radical 9 A 234 418 184 0.560
CH3OO methylperoxy radical 12 A" 170 130 -40 1.305
C6H8 1,3,5-Hexatriene, (Z)- 11 A1 1136 865 -271 1.314
C6H8 1,3,5-Hexatriene, (Z)- 19 A2 264 147 -117 1.797
C6H8 1,3,5-Hexatriene, (Z)- 24 B1 358 99 -259 3.622
CH3 Methyl radical 2 A2" 606 448 -159 1.355
CH3 Methyl radical 2 A2" 606 448 -159 1.355
CH3 Methyl radical 2 A2" 606 448 -159 1.355
CH3 Methyl radical 2 A2" 606 448 -159 1.355
C4H6 Methylenecyclopropane 17 B1 360 282 -78 1.276
C2Cl2+ dichloroacetylene cation 5 Πu 233 178 -55 1.310
HClO4 perchloric acid 12 A" 191 143 -48 1.331
BF3+ boron trifluoride cation 3 E' 1662 974 -688 1.706
BF3+ boron trifluoride cation 4 E' 411 93 -318 4.415
MgF2 Magnesium fluoride 3 Πu 165 133 -32 1.237
SF4 Sulfur tetrafluoride 4 A1 228 184 -44 1.242
AsH3+ Arsine cation 2 A1 452 668 216 0.676
ZnCN Zinc monocyanide 3 Π 212 56 -156 3.808
FNO3 Fluorine nitrate 7 A' 303 462 159 0.656
BrF5 bromine pentafluoride 6 B2 281 207 -74 1.359
NO3 Nitrogen trioxide 3 E' 1492 1154 -339 1.294
NO3 Nitrogen trioxide 4 E' 360 227 -133 1.585
PCl5 Phosphorus pentachloride 2 A1' 370 266 -104 1.391
CaOH Calcium monohydroxide 2 Σ 353 600 247 0.588
CaOH Calcium monohydroxide 3 Π 609 338 -271 1.799
Cu2 Copper dimer 1 Σg 265 388 123 0.683
N2O3 Dinitrogen trioxide 9 A" 63 140 77 0.451
C3 carbon trimer 3 Πu 63 145 81 0.438
SiH- silicon monohydride anion 1 Σ 2175 1753 -422 1.241
SiH- silicon monohydride anion 1 Σ 2175 1753 -422 1.241
SiH- silicon monohydride anion 1 Σ 2175 1753 -422 1.241
SiH- silicon monohydride anion 1 Σ 2175 1753 -422 1.241
ClOO chloroperoxy radical 2 A' 414 325 -88 1.272
ClOO chloroperoxy radical 3 A' 201 116 -85 1.729
H3O+ hydronium 2 A1 954 756 -198 1.262
ZnH2 Zinc hydride 3 Πu 633 479 -154 1.321
SF5Cl sulfur chloropentafluoride 5 B1 625 444 -181 1.407
SF5Cl sulfur chloropentafluoride 7 B2 505 300 -205 1.684
SF5Cl sulfur chloropentafluoride 11 E 397 236 -161 1.684
Cl3- trichloride anion 2 Σu 327 270 -57 1.211
Mg2 Magnesium diatomic 1 Σg 51 84 32 0.612
Mg2 Magnesium diatomic 1 Σg 51 84 32 0.612
Mg2 Magnesium diatomic 1 Σg 51 84 32 0.612
Mg2 Magnesium diatomic 1 Σg 51 84 32 0.612
GeH2 germylene 1 A1 1856 911 -945 2.037
GeH2 germylene 2 A1 916 1949 1033 0.470
H2OH2O water dimer 7 A' 143 208 65 0.687
H2OH2O water dimer 8 A' 103 152 49 0.677
H2OH2O water dimer 11 A" 108 170 62 0.634
H2POH Phosphinous acid 9 A" 375 251 -124 1.496
ZnCH3 Zinc monomethyl 6 E 315 598 283 0.527