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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/aug-cc-pVDZ
Calculated values were scaled by 0.9579.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 175 62 0.645
CH3COOH Acetic acid 18 A" 93 70 -23 1.319
CH3CONH2 Acetamide 20 A 259 210 -49 1.234
CH3OH Methyl alcohol 12 A" 200 298 98 0.671
CH3OH Methyl alcohol 12 A" 200 300 100 0.667
CH3OH Methyl alcohol 12 A" 200 298 98 0.671
CH3OH Methyl alcohol 12 A" 200 300 100 0.667
C2H6O2S Dimethyl sulfone 13 A2 326 264 -62 1.236
C2H6O2S Dimethyl sulfone 19 B1 396 316 -80 1.252
C2H6O2S Dimethyl sulfone 20 B1 262 186 -76 1.407
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 224 -52 1.229
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 225 -51 1.229
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 224 -52 1.229
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 225 -51 1.229
CH3COCl Acetyl Chloride 15 A" 166 135 -31 1.227
C3F8 perfluoropropane 13 A2 276 205 -71 1.344
CBr2F2 Methane, dibromodifluoro- 3 A1 140 329 189 0.426
CHOCH(CH3)CH3 Propanal, 2-methyl- 33 A" 75 62 -13 1.207
C2F6 hexafluoroethane 4 A1u 68 56 -12 1.204
CHOCH(CH3)CH3 Propanal, 2-methyl- 16 A' 632 521 -111 1.212
CHOCH(CH3)CH3 Propanal, 2-methyl- 17 A' 395 326 -69 1.213
CH3COOCH3 methyl acetate 26 A" 136 70 -66 1.945
CH3COOCH3 methyl acetate 27 A" 110 39 -71 2.798
C6H4O2 parabenzoquinone 30 B3u 109 87 -22 1.249
C3H6O 2-Propen-1-ol 22 A 377 312 -65 1.210
C3H6O 2-Propen-1-ol 24 A 188 109 -79 1.724
C5H12 Pentane 23 A2 131 103 -28 1.272
C3H2N2 Malononitrile 6 A1 167 138 -29 1.207
CH2C(CH3)CH3 1-Propene, 2-methyl- 15 A2 193 160 -33 1.208
C5H8 Cyclopentene 18 A' 254 142 -112 1.786
C4H6O2 2,3-Butanedione 9 Ag 614 505 -109 1.216
C4H6O2 2,3-Butanedione 13 Au 1111 899 -212 1.236
C4H6O2 2,3-Butanedione 21 Bg 240 152 -88 1.584
C4H2 Diacetylene 7 Πg 482 197 -285 2.441
C6H4 Benzyne 24 B2 472 364 -108 1.298
C5H12 Propane, 2,2-dimethyl- 12 T1 203 298 95 0.682
C2H3NO3 Oxamic acid 3 A' 2600 3464 864 0.751
C2H3NO3 Oxamic acid 15 A' 328 250 -78 1.313
C2H3NO3 Oxamic acid 16 A" 984 806 -178 1.221
C2H3NO3 Oxamic acid 17 A" 815 653 -162 1.247
C2H3NO3 Oxamic acid 18 A" 745 614 -131 1.213
C2H3NO3 Oxamic acid 21 A" 162 71 -91 2.290
C5H8 1,4-Pentadiene 16 A 137 284 147 0.483
COBr2 Carbonic dibromide 4 B1 757 501 -256 1.510
COBr2 Carbonic dibromide 6 B2 512 340 -172 1.508
CH3SSCH3 Disulfide, dimethyl 13 A 117 95 -22 1.230
CH2D2 methane-d2 6 B1 3013 2263 -750 1.332
CH2D2 methane-d2 8 B2 2234 3056 822 0.731
C6H8 1,3,5-Hexatriene, (E)- 36 Bu 170 141 -29 1.206
C4N2 2-Butynedinitrile 7 Πg 263 206 -57 1.277
CH3C(SCH3)HCH3 Propane, 2-(methylthio)- 37 A 215 174 -41 1.234
CH3OCH2CN Methoxyacetonitrile 15 A' 243 171 -72 1.419
CH3OCH2CN Methoxyacetonitrile 24 A" 113 84 -29 1.352
CH2OH Hydroxymethyl radical 9 A 234 404 170 0.579
C3H3 Propargyl radical 7 B1 490 403 -87 1.217
SO2F2 Sulfuryl fluoride 5 A2 388 317 -71 1.225
CHOCHCHCH3 2-Butenal 18 A' 230 190 -40 1.213
C4H6 Methylenecyclopropane 17 B1 360 272 -88 1.324
HClO4 perchloric acid 12 A" 191 130 -61 1.474
ClFO3 Perchloryl fluoride 6 E 405 330 -75 1.228
BF3+ boron trifluoride cation 3 E' 1662 889 -773 1.870
BF3+ boron trifluoride cation 4 E' 411 -182 -593 -2.252
SiF4 Silicon tetrafluoride 2 E 268 217 -51 1.234
AsH3+ Arsine cation 2 A1 452 666 214 0.678
HSO3F Fluorosulfonic acid 11 A 390 320 -70 1.218
BrF5 bromine pentafluoride 6 B2 281 211 -70 1.333
N2O3 Dinitrogen trioxide 9 A" 63 140 77 0.450
PCl5 Phosphorus pentachloride 7 E' 100 81 -19 1.236
F3PO Phosphoryl fluoride 6 E 336 279 -57 1.202
PCl5 Phosphorus pentachloride 2 A1' 370 277 -93 1.335
C4 Carbon tetramer 4 Πg 323 225 -98 1.434
C3 carbon trimer 3 Πu 63 -122 -185 -0.521
H3O+ hydronium 2 A1 954 782 -173 1.221
SiH- silicon monohydride anion 1 Σ 2175 1770 -405 1.229
SiH- silicon monohydride anion 1 Σ 2175 1770 -405 1.229
SiH- silicon monohydride anion 1 Σ 2175 1770 -405 1.229
SiH- silicon monohydride anion 1 Σ 2175 1770 -405 1.229
FO2 Dioxygen monofluoride 3 A' 376 126 -250 2.978
GeH2 germylene 1 A1 1856 898 -958 2.066
GeH2 germylene 2 A1 916 1821 905 0.503
SF5Cl sulfur chloropentafluoride 5 B1 625 435 -190 1.438
SF5Cl sulfur chloropentafluoride 7 B2 505 307 -198 1.643
SF5Cl sulfur chloropentafluoride 11 E 397 241 -156 1.650
F3- trifluoride anion 2 Σu 550 411 -139 1.337
ClOO chloroperoxy radical 2 A' 414 291 -122 1.420
ClOO chloroperoxy radical 3 A' 201 114 -88 1.772
Cl3- trichloride anion 2 Σu 327 251 -76 1.305
H2POH Phosphinous acid 9 A" 375 239 -136 1.571