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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 mPW1PW91/aug-cc-pVDZ
Calculated values were scaled by 0.9583.

Species Name mode Symmetry Experiment Theory difference ratio
CH3COOH Acetic acid 18 A" 93 61 -32 1.531
C3H4O2 β–Propiolactone 21 A" 113 178 65 0.635
CH3CONH2 Acetamide 20 A 259 199 -60 1.300
C2H6O2S Dimethyl sulfone 13 A2 326 267 -59 1.221
CH3OH Methyl alcohol 12 A" 200 298 98 0.670
CH3OH Methyl alcohol 12 A" 200 298 98 0.670
CH3OH Methyl alcohol 12 A" 200 298 98 0.670
CH3OH Methyl alcohol 12 A" 200 298 98 0.670
C2H6O2S Dimethyl sulfone 19 B1 396 322 -74 1.231
C2H6O2S Dimethyl sulfone 20 B1 262 191 -71 1.373
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 226 -50 1.219
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 226 -50 1.219
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 226 -50 1.219
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 226 -50 1.219
CBr2F2 Methane, dibromodifluoro- 3 A1 140 329 189 0.426
CH3COCl Acetyl Chloride 15 A" 166 136 -30 1.220
CHOCH(CH3)CH3 Propanal, 2-methyl- 16 A' 632 525 -107 1.204
CHOCH(CH3)CH3 Propanal, 2-methyl- 33 A" 75 62 -13 1.207
CH3COOCH3 methyl acetate 27 A" 110 23 -87 4.739
C3H6O 2-Propen-1-ol 24 A 188 110 -79 1.717
C5H12 Pentane 23 A2 131 104 -27 1.261
C3H2N2 Malononitrile 6 A1 167 138 -29 1.208
C4H8O Furan, tetrahydro- 17 A 286 235 -51 1.215
CH2C(CH3)CH3 1-Propene, 2-methyl- 15 A2 193 159 -34 1.210
C5H8 Cyclopentene 18 A' 254 135 -119 1.880
C4H2 Diacetylene 7 Πg 482 205 -277 2.356
C5H12 Propane, 2,2-dimethyl- 12 T1 203 303 100 0.669
C2H3NO3 Oxamic acid 3 A' 2600 3466 866 0.750
C2H3NO3 Oxamic acid 15 A' 328 256 -72 1.282
C2H3NO3 Oxamic acid 16 A" 984 808 -176 1.217
C2H3NO3 Oxamic acid 17 A" 815 652 -163 1.250
C2H3NO3 Oxamic acid 18 A" 745 613 -132 1.215
C2H3NO3 Oxamic acid 21 A" 162 67 -95 2.416
CH3CCCH3 2-Butyne 16 E" 371 305 -66 1.218
C3H6O Oxetane 12 A2 986 799 -187 1.234
C3H6O Oxetane 18 B1 90 38 -52 2.365
C3H6O Oxetane 23 B2 1228 1021 -207 1.203
C5H8 1,4-Pentadiene 16 A 137 285 148 0.481
C6H10 1,5-Hexadiene 14 Ag 351 251 -100 1.397
C6H10 1,5-Hexadiene 29 Bg 264 185 -79 1.431
COBr2 Carbonic dibromide 4 B1 757 505 -252 1.500
COBr2 Carbonic dibromide 6 B2 512 340 -172 1.505
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 185 -42 1.226
CH3SSCH3 Disulfide, dimethyl 13 A 117 95 -22 1.231
CH2D2 methane-d2 6 B1 3013 2258 -755 1.334
CH2D2 methane-d2 8 B2 2234 3050 816 0.732
NaOH sodium hydroxide 3 Π 300 129 -171 2.318
C4N2 2-Butynedinitrile 7 Πg 263 203 -60 1.298
CH3OCH2CN Methoxyacetonitrile 15 A' 243 171 -72 1.419
CH3OCH2CN Methoxyacetonitrile 24 A" 113 82 -31 1.370
CH2OH Hydroxymethyl radical 9 A 234 389 155 0.602
C6H8 1,3,5-Hexatriene, (Z)- 11 A1 1136 865 -271 1.313
C6H8 1,3,5-Hexatriene, (Z)- 19 A2 264 167 -97 1.585
C6H8 1,3,5-Hexatriene, (Z)- 24 B1 358 101 -257 3.528
H2CCCCH2 Butatriene 10 B2g 544 439 -105 1.240
H2CCCCH2 Butatriene 16 B3g 330 174 -156 1.896
C3H3 Propargyl radical 7 B1 490 399 -91 1.229
SO2F2 Sulfuryl fluoride 5 A2 388 317 -71 1.224
SO2F2 Sulfuryl fluoride 9 B2 553 461 -92 1.200
C4H6 Methylenecyclopropane 17 B1 360 272 -88 1.322
ClFO3 Perchloryl fluoride 6 E 405 330 -75 1.227
F2SO Thionyl Fluoride 4 A' 378 314 -64 1.203
HClO4 perchloric acid 12 A" 191 134 -57 1.429
SiF4 Silicon tetrafluoride 2 E 268 219 -49 1.221
BrF5 bromine pentafluoride 6 B2 281 212 -69 1.326
HSO3F Fluorosulfonic acid 11 A 390 320 -70 1.218
PCl5 Phosphorus pentachloride 2 A1' 370 274 -96 1.349
PCl5 Phosphorus pentachloride 7 E' 100 81 -19 1.235
C3 carbon trimer 3 Πu 63 -115 -179 -0.549
F3PO Phosphoryl fluoride 6 E 336 279 -57 1.206
SiH- silicon monohydride anion 1 Σ 2175 1769 -406 1.230
SF5Cl sulfur chloropentafluoride 5 B1 625 434 -191 1.440
SF5Cl sulfur chloropentafluoride 7 B2 505 304 -201 1.662
SF5Cl sulfur chloropentafluoride 11 E 397 239 -158 1.661
FO2 Dioxygen monofluoride 3 A' 376 114 -262 3.302
ClOO chloroperoxy radical 2 A' 414 294 -120 1.406
ClOO chloroperoxy radical 3 A' 201 120 -82 1.683
Cl3- trichloride anion 2 Σu 327 259 -68 1.264
Mg2 Magnesium diatomic 1 Σg 51 86 35 0.593
Mg2 Magnesium diatomic 1 Σg 51 86 35 0.593
Mg2 Magnesium diatomic 1 Σg 51 86 35 0.593
Mg2 Magnesium diatomic 1 Σg 51 86 35 0.593
H2OH2O water dimer 8 A' 103 151 48 0.681
F3- trifluoride anion 2 Σu 550 430 -120 1.278
H2POH Phosphinous acid 9 A" 375 236 -140 1.592
GeH2 germylene 1 A1 1856 904 -952 2.054
GeH2 germylene 2 A1 916 1832 916 0.500