return to home page

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
CH3OH Methyl alcohol 12 A" 200 324 124 0.618
CH3OH Methyl alcohol 12 A" 200 323 123 0.619
CH3OH Methyl alcohol 12 A" 200 324 124 0.618
CH3OH Methyl alcohol 12 A" 200 323 123 0.619
CH3COCH3 Acetone 12 A2 77 20 -57 3.857
C3H4O2 β–Propiolactone 21 A" 113 176 63 0.642
CH3COOH Acetic acid 18 A" 93 73 -20 1.282
CH3CONH2 Acetamide 20 A 259 151 -108 1.715
C2H6O2S Dimethyl sulfone 13 A2 326 269 -57 1.211
C2H6O2S Dimethyl sulfone 20 B1 262 209 -53 1.256
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
C6H4 Benzyne 24 B2 472 383 -89 1.232
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
C2H3NO3 Oxamic acid 21 A" 162 68 -94 2.372
C5H12 Propane, 2,2-dimethyl- 12 T1 203 303 100 0.671
C2H3NO3 Oxamic acid 3 A' 2600 3473 873 0.749
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
C3H6O Oxetane 12 A2 986 809 -177 1.219
C3H6O Oxetane 18 B1 90 52 -38 1.724
C3O2 Carbon suboxide 7 Πu 61 117 56 0.520
C5H8 1,4-Pentadiene 16 A 137 284 147 0.482
C5H8 1,4-Pentadiene 17 A 102 84 -18 1.211
C6H10 1,5-Hexadiene 14 Ag 351 254 -97 1.383
C6H10 1,5-Hexadiene 29 Bg 264 185 -79 1.430
COBr2 Carbonic dibromide 4 B1 757 504 -253 1.502
COBr2 Carbonic dibromide 6 B2 512 332 -180 1.543
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 187 -40 1.215
CH3ONO Methyl nitrite 15 A" 186 124 -62 1.505
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)- 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
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
CH3OO methylperoxy radical 12 A" 170 130 -40 1.305
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
C6H8 1,3,5-Hexatriene, (Z)- 24 B1 358 99 -259 3.622
CH2OH Hydroxymethyl radical 9 A 234 418 184 0.560
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
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
FNO3 Fluorine nitrate 7 A' 303 462 159 0.656
ZnCN Zinc monocyanide 3 Π 212 56 -156 3.808
BrF5 bromine pentafluoride 6 B2 281 207 -74 1.359
AsH3+ Arsine cation 2 A1 452 668 216 0.676
PCl5 Phosphorus pentachloride 2 A1' 370 266 -104 1.391
N2O3 Dinitrogen trioxide 9 A" 63 140 77 0.451
NO3 Nitrogen trioxide 3 E' 1492 1154 -339 1.294
NO3 Nitrogen trioxide 4 E' 360 227 -133 1.585
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
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
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
H3O+ hydronium 2 A1 954 756 -198 1.262
ZnH2 Zinc hydride 3 Πu 633 479 -154 1.321
ClOO chloroperoxy radical 2 A' 414 325 -88 1.272
ClOO chloroperoxy radical 3 A' 201 116 -85 1.729
ZnCH3 Zinc monomethyl 6 E 315 598 283 0.527
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