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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 B3LYP/aug-cc-pVDZ
Calculated values were scaled by 0.9704.

Species Name mode Symmetry Experiment Theory difference ratio
CH3COOH Acetic acid 18 A" 93 66 -27 1.400
C3H4O2 β–Propiolactone 21 A" 113 181 68 0.623
CH3OH Methyl alcohol 12 A" 200 298 98 0.671
CH3OH Methyl alcohol 12 A" 200 298 98 0.671
CH3OH Methyl alcohol 12 A" 200 298 98 0.671
CH3OH Methyl alcohol 12 A" 200 298 98 0.671
C2H6O2S Dimethyl sulfone 13 A2 326 265 -61 1.228
C2H6O2S Dimethyl sulfone 19 B1 396 320 -76 1.238
C2H6O2S Dimethyl sulfone 20 B1 262 179 -83 1.464
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 225 -51 1.225
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 225 -51 1.224
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 225 -51 1.225
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 225 -51 1.224
CH3COCl Acetyl Chloride 15 A" 166 132 -34 1.262
CBr2F2 Methane, dibromodifluoro- 3 A1 140 318 178 0.440
CH3NO2 Methane, nitro- 11 A" 1583 3081 1498 0.514
C3F8 perfluoropropane 13 A2 276 215 -61 1.281
CHOCH(CH3)CH3 Propanal, 2-methyl- 33 A" 75 61 -14 1.234
CH3COOCH3 methyl acetate 27 A" 110 28 -82 3.982
C6H5CHO benzaldehyde 19 A' 1026 810 -216 1.266
C6H5CHO benzaldehyde 20 A' 996 638 -358 1.562
C6H5CHO benzaldehyde 21 A' 825 606 -219 1.360
C6H5CHO benzaldehyde 22 A' 649 428 -221 1.516
C6H5CHO benzaldehyde 23 A' 617 215 -402 2.873
CH3OCHO methyl formate 11 A' 767 614 -153 1.250
CH3OCHO methyl formate 17 A" 332 189 -143 1.758
CH3OCHO methyl formate 18 A" 130 58 -72 2.232
C5H12 Pentane 23 A2 131 103 -28 1.275
C3H6O 2-Propen-1-ol 24 A 188 110 -79 1.716
C4H8O Furan, tetrahydro- 17 A 286 232 -54 1.235
C5H8 Cyclopentene 18 A' 254 123 -131 2.064
C2H4O3 trioxolane124 21 B 193 159 -34 1.211
C4H6O2 2,3-Butanedione 9 Ag 614 505 -109 1.217
C4H6O2 2,3-Butanedione 13 Au 1111 916 -195 1.213
C4H6O2 2,3-Butanedione 21 Bg 240 115 -125 2.096
C2H3NO3 Oxamic acid 3 A' 2600 3473 873 0.749
C2H3NO3 Oxamic acid 15 A' 328 259 -69 1.267
C2H3NO3 Oxamic acid 16 A" 984 807 -177 1.219
C2H3NO3 Oxamic acid 17 A" 815 649 -166 1.255
C2H3NO3 Oxamic acid 18 A" 745 612 -133 1.217
C2H3NO3 Oxamic acid 21 A" 162 67 -95 2.433
C6H4 Benzyne 24 B2 472 390 -82 1.211
C5H12 Propane, 2,2-dimethyl- 12 T1 203 304 101 0.668
CH3CCCH3 2-Butyne 16 E" 371 279 -92 1.330
C3H6O Oxetane 12 A2 986 807 -179 1.222
C3H6O Oxetane 18 B1 90 57 -33 1.587
C3H6O Oxetane 23 B2 1228 990 -238 1.240
HCNO fulminic acid 5 Π 224 122 -102 1.840
C5H8 1,4-Pentadiene 16 A 137 290 153 0.473
C6H10 1,5-Hexadiene 14 Ag 351 259 -92 1.358
C6H10 1,5-Hexadiene 29 Bg 264 185 -79 1.424
COBr2 Carbonic dibromide 4 B1 757 499 -258 1.518
COBr2 Carbonic dibromide 6 B2 512 331 -181 1.546
CH3SSCH3 Disulfide, dimethyl 13 A 117 90 -27 1.305
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 186 -41 1.222
CH2D2 methane-d2 6 B1 3013 2258 -755 1.334
CH2D2 methane-d2 8 B2 2234 3050 816 0.732
C4N2 2-Butynedinitrile 7 Πg 263 184 -79 1.430
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 210 66 0.685
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 352 -104 1.295
CH3OO methylperoxy radical 12 A" 170 125 -45 1.359
C4H9N Cyclobutylamine 21 A' 174 136 -38 1.279
CH2OH Hydroxymethyl radical 9 A 234 390 156 0.600
C6H8 1,3,5-Hexatriene, (Z)- 11 A1 1136 868 -268 1.309
C6H8 1,3,5-Hexatriene, (Z)- 19 A2 264 176 -88 1.503
C6H8 1,3,5-Hexatriene, (Z)- 24 B1 358 105 -253 3.397
SO2F2 Sulfuryl fluoride 4 A1 385 315 -70 1.222
SO2F2 Sulfuryl fluoride 5 A2 388 312 -76 1.242
SO2F2 Sulfuryl fluoride 9 B2 553 453 -100 1.220
H2CCCCH2 Butatriene 10 B2g 544 395 -149 1.379
H2CCCCH2 Butatriene 16 B3g 330 67 -263 4.953
C3H3 Propargyl radical 7 B1 490 393 -97 1.246
C4H6 Methylenecyclopropane 17 B1 360 268 -92 1.342
HClO4 perchloric acid 6 A' 569 470 -99 1.210
HClO4 perchloric acid 7 A' 548 452 -96 1.211
HClO4 perchloric acid 8 A' 405 330 -75 1.229
HClO4 perchloric acid 10 A" 576 474 -102 1.215
HClO4 perchloric acid 11 A" 408 336 -72 1.216
HClO4 perchloric acid 12 A" 191 129 -62 1.483
C2Cl2 dichloroacetylene 4 Πg 333 272 -61 1.222
C2Cl2+ dichloroacetylene cation 5 Πu 233 176 -57 1.325
ClFO3 Perchloryl fluoride 3 A1 549 448 -101 1.224
ClFO3 Perchloryl fluoride 5 E 589 478 -111 1.232
ClFO3 Perchloryl fluoride 6 E 405 316 -89 1.280
BF3+ boron trifluoride cation 3 E' 1662 924 -738 1.798
BF3+ boron trifluoride cation 4 E' 411 -88 -499 -4.650
H2SO4 Sulfuric acid 7 A 379 315 -63 1.200
F2SO Thionyl Fluoride 4 A' 378 303 -75 1.246
SF4 Sulfur tetrafluoride 4 A1 228 187 -41 1.216
SiF4 Silicon tetrafluoride 2 E 268 222 -46 1.210
BrF5 bromine pentafluoride 6 B2 281 202 -79 1.393
ClF3 Chlorine trifluoride 3 A1 328 271 -57 1.211
ClF3 Chlorine trifluoride 6 B2 442 367 -75 1.203
SO2Cl2 Sulfuryl chloride 4 A1 218 180 -38 1.212
SO2Cl2 Sulfuryl chloride 5 A2 282 235 -47 1.200
AsH3+ Arsine cation 2 A1 452 682 230 0.663
N2O4 Dinitrogen tetroxide 9 B2u 265 213 -52 1.242
HSO3F Fluorosulfonic acid 11 A 390 315 -75 1.240
C3 carbon trimer 3 Πu 63 -115 -178 -0.552
PCl5 Phosphorus pentachloride 2 A1' 370 261 -109 1.415
PCl5 Phosphorus pentachloride 7 E' 100 78 -22 1.279
N2O3 Dinitrogen trioxide 9 A" 63 134 71 0.469
C4 Carbon tetramer 4 Πg 323 157 -166 2.056
SiH- silicon monohydride anion 1 Σ 2175 1761 -414 1.235
SiH- silicon monohydride anion 1 Σ 2175 1761 -414 1.235
SiH- silicon monohydride anion 1 Σ 2175 1761 -414 1.235
SiH- silicon monohydride anion 1 Σ 2175 1761 -414 1.235
FO2 Dioxygen monofluoride 3 A' 376 308 -68 1.220
F3PO Phosphoryl fluoride 5 E 482 401 -81 1.202
F3PO Phosphoryl fluoride 6 E 336 278 -58 1.210
H3O+ hydronium 2 A1 954 775 -179 1.231
SF5Cl sulfur chloropentafluoride 5 B1 625 425 -200 1.471
SF5Cl sulfur chloropentafluoride 7 B2 505 296 -209 1.707
H2POH Phosphinous acid 9 A" 375 229 -147 1.642
SF5Cl sulfur chloropentafluoride 11 E 397 231 -166 1.716
Cl3- trichloride anion 2 Σu 327 256 -71 1.276
H2OH2O water dimer 8 A' 103 149 46 0.690
F3- trifluoride anion 2 Σu 550 449 -101 1.226
ClOO chloroperoxy radical 2 A' 414 316 -98 1.309
ClOO chloroperoxy radical 3 A' 201 115 -86 1.746