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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
C3H4O2 β–Propiolactone 21 A" 113 181 68 0.623
CH3COOH Acetic acid 18 A" 93 66 -27 1.400
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
CH3OH Methyl alcohol 12 A" 200 298 98 0.671
CH3OH Methyl alcohol 12 A" 200 298 98 0.671
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
CH3NO2 Methane, nitro- 11 A" 1583 3081 1498 0.514
CBr2F2 Methane, dibromodifluoro- 3 A1 140 318 178 0.440
CHOCH(CH3)CH3 Propanal, 2-methyl- 33 A" 75 61 -14 1.234
C3F8 perfluoropropane 13 A2 276 215 -61 1.281
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
C3H6O 2-Propen-1-ol 24 A 188 110 -79 1.716
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
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
C6H4 Benzyne 24 B2 472 390 -82 1.211
C5H12 Propane, 2,2-dimethyl- 12 T1 203 304 101 0.668
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
CH3CCCH3 2-Butyne 16 E" 371 279 -92 1.330
C2H3NO3 Oxamic acid 16 A" 984 807 -177 1.219
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
C2H3NO3 Oxamic acid 15 A' 328 259 -69 1.267
C2H3NO3 Oxamic acid 3 A' 2600 3473 873 0.749
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
CH2D2 methane-d2 6 B1 3013 2258 -755 1.334
CH2D2 methane-d2 8 B2 2234 3050 816 0.732
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 186 -41 1.222
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
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
H2SO4 Sulfuric acid 7 A 379 315 -63 1.200
BF3+ boron trifluoride cation 4 E' 411 -88 -499 -4.650
SiF4 Silicon tetrafluoride 2 E 268 222 -46 1.210
BF3+ boron trifluoride cation 3 E' 1662 924 -738 1.798
C2Cl2+ dichloroacetylene cation 5 Πu 233 176 -57 1.325
C2Cl2 dichloroacetylene 4 Πg 333 272 -61 1.222
HSO3F Fluorosulfonic acid 11 A 390 315 -75 1.240
F2SO Thionyl Fluoride 4 A' 378 303 -75 1.246
SF4 Sulfur tetrafluoride 4 A1 228 187 -41 1.216
AsH3+ Arsine cation 2 A1 452 682 230 0.663
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
PCl5 Phosphorus pentachloride 2 A1' 370 261 -109 1.415
PCl5 Phosphorus pentachloride 7 E' 100 78 -22 1.279
N2O4 Dinitrogen tetroxide 9 B2u 265 213 -52 1.242
F3PO Phosphoryl fluoride 6 E 336 278 -58 1.210
N2O3 Dinitrogen trioxide 9 A" 63 134 71 0.469
C3 carbon trimer 3 Πu 63 -115 -178 -0.552
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
F3PO Phosphoryl fluoride 5 E 482 401 -81 1.202
SF5Cl sulfur chloropentafluoride 11 E 397 231 -166 1.716
C4 Carbon tetramer 4 Πg 323 157 -166 2.056
FO2 Dioxygen monofluoride 3 A' 376 308 -68 1.220
SF5Cl sulfur chloropentafluoride 5 B1 625 425 -200 1.471
SF5Cl sulfur chloropentafluoride 7 B2 505 296 -209 1.707
H2OH2O water dimer 8 A' 103 149 46 0.690
H3O+ hydronium 2 A1 954 775 -179 1.231
H2POH Phosphinous acid 9 A" 375 229 -147 1.642
ClOO chloroperoxy radical 2 A' 414 316 -98 1.309
ClOO chloroperoxy radical 3 A' 201 115 -86 1.746
Cl3- trichloride anion 2 Σu 327 256 -71 1.276
F3- trifluoride anion 2 Σu 550 449 -101 1.226