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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 B1B95/6-311G*
Calculated values were scaled by 0.9586.

Species Name mode Symmetry Experiment Theory difference ratio
CH3COOH Acetic acid 18 A" 93 74 -19 1.258
CH3CONH2 Acetamide 20 A 259 188 -71 1.379
C2H6O2S Dimethyl sulfone 20 B1 262 207 -55 1.266
CH3OH Methyl alcohol 12 A" 200 343 143 0.584
CH3OH Methyl alcohol 12 A" 200 344 144 0.582
CH3OH Methyl alcohol 12 A" 200 343 143 0.584
CH3OH Methyl alcohol 12 A" 200 344 144 0.582
C3H4O2 β–Propiolactone 21 A" 113 172 59 0.657
CHONH2 formamide 12 A" 289 202 -86 1.427
CH3COCl Acetyl Chloride 15 A" 166 135 -31 1.227
CBr2F2 Methane, dibromodifluoro- 3 A1 140 328 188 0.426
C2F6 hexafluoroethane 4 A1u 68 52 -16 1.308
C3F8 perfluoropropane 9 A1 151 107 -44 1.408
C3F8 perfluoropropane 13 A2 276 208 -68 1.326
C3F8 perfluoropropane 19 B1 219 171 -48 1.284
CHOCH(CH3)CH3 Propanal, 2-methyl- 16 A' 632 523 -109 1.208
CHOCH(CH3)CH3 Propanal, 2-methyl- 17 A' 395 328 -67 1.205
CH3COOCH3 methyl acetate 26 A" 136 112 -24 1.213
CH3COOCH3 methyl acetate 27 A" 110 42 -68 2.627
C6H4O2 parabenzoquinone 30 B3u 109 89 -20 1.223
C3H6O 2-Propen-1-ol 22 A 377 311 -67 1.215
C3H6O 2-Propen-1-ol 24 A 188 113 -75 1.666
C5H12 Pentane 23 A2 131 105 -26 1.251
CH2C(CH3)CH3 1-Propene, 2-methyl- 15 A2 193 152 -41 1.273
C4H8O2 1,4-Dioxane 19 Au 288 236 -52 1.221
C5H8 Cyclopentene 18 A' 254 155 -99 1.637
C6H4 Benzyne 24 B2 472 388 -84 1.216
C4H6O2 2,3-Butanedione 21 Bg 240 74 -166 3.238
C4H6O2 2,3-Butanedione 13 Au 1111 918 -193 1.211
C4H6O2 2,3-Butanedione 9 Ag 614 509 -105 1.206
HCNO fulminic acid 5 Π 224 173 -51 1.292
C5H12 Propane, 2,2-dimethyl- 12 T1 203 303 100 0.671
C2H3NO3 Oxamic acid 3 A' 2600 3476 876 0.748
C2H3NO3 Oxamic acid 15 A' 328 252 -76 1.300
C2H3NO3 Oxamic acid 16 A" 984 810 -174 1.214
C2H3NO3 Oxamic acid 17 A" 815 677 -138 1.203
C2H3NO3 Oxamic acid 21 A" 162 73 -89 2.218
C5H8 1,4-Pentadiene 16 A 137 286 149 0.478
C6H10 1,5-Hexadiene 14 Ag 351 268 -83 1.308
C6H10 1,5-Hexadiene 29 Bg 264 208 -56 1.268
COBr2 Carbonic dibromide 4 B1 757 503 -254 1.504
COBr2 Carbonic dibromide 6 B2 512 341 -171 1.502
CH2D2 methane-d2 6 B1 3013 2256 -757 1.336
CH2D2 methane-d2 8 B2 2234 3046 812 0.734
C6H8 1,3,5-Hexatriene, (E)- 36 Bu 170 140 -30 1.217
NaOH sodium hydroxide 3 Π 300 73 -227 4.120
ZnS Zinc sulfide 1 Σ 459 354 -105 1.297
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 214 70 0.672
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 344 -112 1.325
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 135 -36 1.267
CH3OCH2CN Methoxyacetonitrile 15 A' 243 174 -69 1.393
CH3OCH2CN Methoxyacetonitrile 24 A" 113 86 -27 1.317
C2H5 Ethyl radical 9 A' 528 435 -93 1.213
CH3 Methyl radical 2 A2" 606 421 -186 1.442
CH3 Methyl radical 2 A2" 606 459 -148 1.322
CH3 Methyl radical 2 A2" 606 421 -186 1.442
CH3 Methyl radical 2 A2" 606 459 -148 1.322
C6H8 1,3,5-Hexatriene, (Z)- 19 A2 264 144 -120 1.835
C6H8 1,3,5-Hexatriene, (Z)- 24 B1 358 98 -260 3.658
CH2OH Hydroxymethyl radical 9 A 234 456 222 0.513
C6H8 1,3,5-Hexatriene, (Z)- 11 A1 1136 865 -271 1.313
CHOCHCHCH3 2-Butenal 18 A' 230 191 -39 1.205
C3H3 Propargyl radical 7 B1 490 406 -84 1.206
C4H6 Methylenecyclopropane 17 B1 360 277 -83 1.298
C2Cl2+ dichloroacetylene cation 5 Πu 233 188 -45 1.237
BF3+ boron trifluoride cation 3 E' 1662 924 -738 1.799
BF3+ boron trifluoride cation 4 E' 411 -133 -544 -3.099
AsH3+ Arsine cation 2 A1 452 694 242 0.651
BrF5 bromine pentafluoride 6 B2 281 206 -75 1.363
ZnCl Zinc monochloride 1 Σ 391 263 -127 1.484
PCl5 Phosphorus pentachloride 2 A1' 370 261 -109 1.420
N2O3 Dinitrogen trioxide 9 A" 63 148 85 0.425
SiH- silicon monohydride anion 1 Σ 2175 1732 -443 1.256
SiH- silicon monohydride anion 1 Σ 2175 1732 -443 1.256
SiH- silicon monohydride anion 1 Σ 2175 1732 -443 1.256
SiH- silicon monohydride anion 1 Σ 2175 1732 -443 1.256
H3O+ hydronium 2 A1 954 686 -268 1.390
ZnH Zinc monohydride 1 Σ 1608 1063 -544 1.512
ClOO chloroperoxy radical 2 A' 414 290 -124 1.427
ClOO chloroperoxy radical 3 A' 201 132 -69 1.527
Cl3- trichloride anion 2 Σu 327 242 -85 1.350
GeH2 germylene 1 A1 1856 910 -946 2.040
GeH2 germylene 2 A1 916 1818 902 0.504
SF5Cl sulfur chloropentafluoride 5 B1 625 449 -176 1.391
SF5Cl sulfur chloropentafluoride 7 B2 505 308 -197 1.640
SF5Cl sulfur chloropentafluoride 11 E 397 242 -155 1.640
ZnCH3 Zinc monomethyl 6 E 315 592 277 0.532
H2OH2O water dimer 7 A' 143 212 69 0.675
H2OH2O water dimer 11 A" 108 174 66 0.621
H2OH2O water dimer 12 A" 88 44 -44 1.994
H2POH Phosphinous acid 9 A" 375 260 -115 1.442
FO2 Dioxygen monofluoride 2 A' 579 404 -175 1.434
FO2 Dioxygen monofluoride 3 A' 376 217 -159 1.736