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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
CH3CONH2 Acetamide 20 A 259 188 -71 1.379
CH3OH Methyl alcohol 12 A" 200 343 143 0.584
CH3OH Methyl alcohol 12 A" 200 344 144 0.582
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
CH3COOH Acetic acid 18 A" 93 74 -19 1.258
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
C4H6O2 2,3-Butanedione 9 Ag 614 509 -105 1.206
C4H6O2 2,3-Butanedione 13 Au 1111 918 -193 1.211
C4H6O2 2,3-Butanedione 21 Bg 240 74 -166 3.238
C6H4 Benzyne 24 B2 472 388 -84 1.216
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
HCNO fulminic acid 5 Π 224 173 -51 1.292
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)- 32 A" 171 135 -36 1.267
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 344 -112 1.325
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 214 70 0.672
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
CH2OH Hydroxymethyl radical 9 A 234 456 222 0.513
C6H8 1,3,5-Hexatriene, (Z)- 11 A1 1136 865 -271 1.313
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
C3H3 Propargyl radical 7 B1 490 406 -84 1.206
CHOCHCHCH3 2-Butenal 18 A' 230 191 -39 1.205
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
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
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
FO2 Dioxygen monofluoride 2 A' 579 404 -175 1.434
FO2 Dioxygen monofluoride 3 A' 376 217 -159 1.736
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
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
ZnCH3 Zinc monomethyl 6 E 315 592 277 0.532