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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 B3PW91/6-311G**
Calculated values were scaled by 0.9631.

Species Name mode Symmetry Experiment Theory difference ratio
CH3COOH Acetic acid 18 A" 93 75 -18 1.247
CH3OH Methyl alcohol 12 A" 200 319 119 0.627
CH3OH Methyl alcohol 12 A" 200 319 119 0.627
CH3OH Methyl alcohol 12 A" 200 319 119 0.627
CH3OH Methyl alcohol 12 A" 200 319 119 0.627
C3H4O2 β–Propiolactone 21 A" 113 177 64 0.640
CH3CONH2 Acetamide 20 A 259 198 -60 1.304
C2H6O2S Dimethyl sulfone 20 B1 262 206 -56 1.271
CH3CCl3 Ethane, 1,1,1-trichloro- 6 A2 214 308 94 0.696
CHONH2 formamide 12 A" 289 228 -61 1.268
CH3COCl Acetyl Chloride 15 A" 166 136 -30 1.224
CHOCH(CH3)CH3 Propanal, 2-methyl- 16 A' 632 525 -107 1.203
CHOCH(CH3)CH3 Propanal, 2-methyl- 33 A" 75 61 -14 1.221
CBr2F2 Methane, dibromodifluoro- 3 A1 140 324 184 0.432
C3F8 perfluoropropane 13 A2 276 215 -61 1.287
C2F6 hexafluoroethane 4 A1u 68 56 -12 1.222
CH3COOCH3 methyl acetate 26 A" 136 111 -25 1.226
CH3COOCH3 methyl acetate 27 A" 110 32 -78 3.435
C6H4O2 parabenzoquinone 30 B3u 109 89 -20 1.219
C3H6O 2-Propen-1-ol 24 A 188 114 -74 1.653
CH3OCHO methyl formate 18 A" 130 103 -27 1.264
C5H12 Pentane 23 A2 131 107 -24 1.226
CH2C(CH3)CH3 1-Propene, 2-methyl- 15 A2 193 156 -37 1.239
C4H8O2 1,4-Dioxane 19 Au 288 235 -53 1.227
C5H8 Cyclopentene 18 A' 254 142 -112 1.784
C4H6O2 2,3-Butanedione 9 Ag 614 506 -108 1.213
C4H6O2 2,3-Butanedione 13 Au 1111 913 -198 1.216
C4H6O2 2,3-Butanedione 21 Bg 240 92 -148 2.617
C2H3NO3 Oxamic acid 21 A" 162 69 -93 2.333
C2H3NO3 Oxamic acid 15 A' 328 259 -69 1.266
C2H3NO3 Oxamic acid 16 A" 984 810 -174 1.214
C2H3NO3 Oxamic acid 17 A" 815 659 -156 1.238
C2H3NO3 Oxamic acid 18 A" 745 614 -131 1.213
C5H12 Propane, 2,2-dimethyl- 12 T1 203 301 98 0.675
C2H3NO3 Oxamic acid 3 A' 2600 3474 874 0.748
C3H6O Oxetane 12 A2 986 813 -173 1.212
C3H6O Oxetane 23 B2 1228 1019 -209 1.205
C5H8 1,4-Pentadiene 16 A 137 288 151 0.476
C6H10 1,5-Hexadiene 14 Ag 351 251 -100 1.397
C6H10 1,5-Hexadiene 29 Bg 264 180 -84 1.466
COBr2 Carbonic dibromide 4 B1 757 503 -254 1.504
COBr2 Carbonic dibromide 6 B2 512 337 -175 1.518
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 187 -40 1.215
CH2D2 methane-d2 6 B1 3013 2248 -765 1.340
CH2D2 methane-d2 8 B2 2234 3036 802 0.736
C6H8 1,3,5-Hexatriene, (E)- 36 Bu 170 141 -29 1.209
ZnS Zinc sulfide 1 Σ 459 354 -105 1.297
NaOH sodium hydroxide 3 Π 300 112 -188 2.687
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 207 63 0.697
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 346 -110 1.317
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 139 -32 1.227
CH3OO methylperoxy radical 12 A" 170 135 -35 1.257
CH3 Methyl radical 2 A2" 606 481 -125 1.260
CH3 Methyl radical 2 A2" 606 481 -125 1.260
CH3 Methyl radical 2 A2" 606 481 -125 1.260
CH3 Methyl radical 2 A2" 606 481 -125 1.260
CH2OH Hydroxymethyl radical 9 A 234 416 182 0.562
C6H8 1,3,5-Hexatriene, (Z)- 11 A1 1136 863 -273 1.316
C6H8 1,3,5-Hexatriene, (Z)- 19 A2 264 147 -117 1.796
C6H8 1,3,5-Hexatriene, (Z)- 24 B1 358 98 -260 3.640
C4H6 Methylenecyclopropane 17 B1 360 282 -78 1.278
C2Cl2+ dichloroacetylene cation 5 Πu 233 184 -49 1.269
BF3+ boron trifluoride cation 3 E' 1662 953 -708 1.743
BF3+ boron trifluoride cation 4 E' 411 54 -357 7.682
CaF2 Calcium difluoride 2 A1 120 80 -40 1.508
ZnCl Zinc monochloride 1 Σ 391 266 -125 1.469
N2O3 Dinitrogen trioxide 9 A" 63 144 81 0.439
BrF5 bromine pentafluoride 6 B2 281 202 -79 1.389
PCl5 Phosphorus pentachloride 2 A1' 370 256 -114 1.446
NO3 Nitrogen trioxide 3 E' 1492 1133 -359 1.317
NO3 Nitrogen trioxide 4 E' 360 275 -85 1.309
CaOH Calcium monohydroxide 2 Σ 353 636 283 0.555
CaOH Calcium monohydroxide 3 Π 609 362 -247 1.684
SiH- silicon monohydride anion 1 Σ 2175 1751 -424 1.242
SiH- silicon monohydride anion 1 Σ 2175 1751 -424 1.242
SiH- silicon monohydride anion 1 Σ 2175 1751 -424 1.242
SiH- silicon monohydride anion 1 Σ 2175 1751 -424 1.242
SF5Cl sulfur chloropentafluoride 5 B1 625 443 -182 1.410
SF5Cl sulfur chloropentafluoride 7 B2 505 301 -204 1.680
SF5Cl sulfur chloropentafluoride 11 E 397 237 -160 1.673
H3O+ hydronium 2 A1 954 760 -194 1.256
ZnH Zinc monohydride 1 Σ 1608 1219 -389 1.319
FO2 Dioxygen monofluoride 2 A' 579 432 -147 1.340
FO2 Dioxygen monofluoride 3 A' 376 157 -219 2.394
GeH2 germylene 1 A1 1856 909 -947 2.041
GeH2 germylene 2 A1 916 1835 919 0.499
H2OH2O water dimer 11 A" 108 164 56 0.660
H2OH2O water dimer 12 A" 88 68 -20 1.293
Mg2 Magnesium diatomic 1 Σg 51 82 31 0.623
Mg2 Magnesium diatomic 1 Σg 51 82 31 0.623
Mg2 Magnesium diatomic 1 Σg 51 82 31 0.623
Mg2 Magnesium diatomic 1 Σg 51 82 31 0.623
ClOO chloroperoxy radical 2 A' 414 300 -113 1.377
ClOO chloroperoxy radical 3 A' 201 130 -72 1.551
H2POH Phosphinous acid 9 A" 375 248 -127 1.511
Cl3- trichloride anion 2 Σu 327 251 -76 1.302
ZnCH3 Zinc monomethyl 6 E 315 586 271 0.538