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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 BLYP/6-31G*
Calculated values were scaled by 0.9919.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 179 66 0.633
CH3COOH Acetic acid 18 A" 93 64 -29 1.445
CH3COCH3 Acetone 12 A2 77 38 -39 2.008
CH3OH Methyl alcohol 12 A" 200 342 142 0.586
CH3OH Methyl alcohol 12 A" 200 343 143 0.583
CH3OH Methyl alcohol 12 A" 200 342 142 0.586
CH3OH Methyl alcohol 12 A" 200 343 143 0.583
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 274 -59 1.214
C2H6O2S Dimethyl sulfone 13 A2 326 258 -68 1.263
C2H6O2S Dimethyl sulfone 20 B1 262 201 -61 1.306
C2H2 Acetylene 4 Πg 612 418 -194 1.465
CH3COCl Acetyl Chloride 15 A" 166 130 -36 1.278
CBr2F2 Methane, dibromodifluoro- 3 A1 140 301 161 0.466
C2F6 hexafluoroethane 4 A1u 68 43 -25 1.595
C3F8 perfluoropropane 13 A2 276 209 -67 1.318
CHOCH(CH3)CH3 Propanal, 2-methyl- 16 A' 632 521 -111 1.212
CH3COCH2CH3 2-Butanone 33 A" 87 -26 -113 -3.347
CH3COOCH3 methyl acetate 27 A" 110 23 -87 4.810
CH2BrCH2Br Ethane, 1,2-dibromo- 10 Au 118 97 -21 1.217
C3H6O 2-Propen-1-ol 24 A 188 114 -74 1.652
CH3OCHO methyl formate 18 A" 130 107 -23 1.214
C2F4 Tetrafluoroethylene 7 B2g 508 404 -104 1.257
C4H8O2 1,4-Dioxane 19 Au 288 239 -49 1.205
C2Cl4 Tetrachloroethylene 4 Au 110 91 -19 1.213
C5H8 Cyclopentene 18 A' 254 130 -124 1.952
C4H4N2 Pyridazine 13 A2 421 351 -70 1.200
C2H2N4 sym-tetrazine 18 B3u 254 159 -95 1.596
NH2CN cyanamide 5 A' 408 613 205 0.666
C4H6O2 2,3-Butanedione 9 Ag 614 494 -120 1.242
C4H6O2 2,3-Butanedione 21 Bg 240 106 -134 2.261
C4H2 Diacetylene 8 Πu 630 487 -143 1.293
C2H3NO3 Oxamic acid 3 A' 2600 3453 853 0.753
C2H3NO3 Oxamic acid 15 A' 328 257 -71 1.276
C2H3NO3 Oxamic acid 16 A" 984 772 -212 1.275
C2H3NO3 Oxamic acid 17 A" 815 671 -144 1.214
C2H3NO3 Oxamic acid 20 A" 315 254 -61 1.240
C2H3NO3 Oxamic acid 21 A" 162 63 -99 2.579
C3O2 Carbon suboxide 7 Πu 61 133 72 0.457
C5H8 1,4-Pentadiene 16 A 137 291 154 0.471
C6H10 1,5-Hexadiene 29 Bg 264 182 -82 1.450
C6H10 1,5-Hexadiene 14 Ag 351 257 -94 1.364
COBr2 Carbonic dibromide 4 B1 757 483 -274 1.568
COBr2 Carbonic dibromide 6 B2 512 308 -204 1.664
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 186 -41 1.220
CH3ONO Methyl nitrite 9 A' 627 522 -106 1.203
CH3ONO Methyl nitrite 15 A" 186 133 -53 1.398
CH3SSCH3 Disulfide, dimethyl 13 A 117 97 -20 1.208
CH2D2 methane-d2 8 B2 2234 3057 823 0.731
CH2D2 methane-d2 6 B1 3013 2263 -750 1.331
GeO2 Germanium dioxide 3 Πu 196 156 -40 1.255
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 345 -111 1.322
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 345 -111 1.321
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 211 67 0.684
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 211 67 0.684
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 211 67 0.684
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 211 67 0.684
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 345 -111 1.322
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 345 -111 1.321
CCl2 dichloromethylene 3 B2 758 625 -132 1.212
CH3OO methylperoxy radical 12 A" 170 134 -36 1.269
CH3 Methyl radical 2 A2" 606 454 -152 1.335
CH3 Methyl radical 2 A2" 606 454 -152 1.335
CH3 Methyl radical 2 A2" 606 454 -152 1.335
CH3 Methyl radical 2 A2" 606 454 -152 1.335
C4H9N Cyclobutylamine 21 A' 174 136 -38 1.275
SF6 Sulfur Hexafluoride 5 T2g 525 437 -88 1.202
SF6 Sulfur Hexafluoride 6 T2u 347 289 -58 1.201
CH2OH Hydroxymethyl radical 9 A 234 451 217 0.519
C6H8 1,3,5-Hexatriene, (Z)- 11 A1 1136 871 -265 1.304
C6H8 1,3,5-Hexatriene, (Z)- 19 A2 264 159 -105 1.661
C6H8 1,3,5-Hexatriene, (Z)- 24 B1 358 106 -252 3.380
SO2F2 Sulfuryl fluoride 4 A1 385 315 -70 1.223
SO2F2 Sulfuryl fluoride 5 A2 388 316 -72 1.228
SO2F2 Sulfuryl fluoride 7 B1 539 446 -93 1.208
SO2F2 Sulfuryl fluoride 9 B2 553 460 -93 1.202
HCCF Fluoroacetylene 5 Π 367 306 -61 1.200
OH- hydroxide anion 1 Σ 3738 3222 -516 1.160
C4H6 Methylenecyclopropane 17 B1 360 274 -86 1.312
SO3 Sulfur trioxide 2 A2" 498 415 -83 1.200
C2Cl2 dichloroacetylene 4 Πg 333 197 -136 1.689
C2Cl2+ dichloroacetylene cation 5 Πu 233 174 -59 1.338
HClO4 perchloric acid 6 A' 569 464 -105 1.227
HClO4 perchloric acid 7 A' 548 427 -121 1.284
HClO4 perchloric acid 8 A' 405 316 -89 1.282
BF3+ boron trifluoride cation 3 E' 1662 1119 -543 1.485
BF3+ boron trifluoride cation 4 E' 411 277 -134 1.486
HClO4 perchloric acid 10 A" 576 466 -110 1.236
HClO4 perchloric acid 11 A" 408 318 -90 1.282
HClO4 perchloric acid 12 A" 191 139 -52 1.376
ClFO3 Perchloryl fluoride 3 A1 549 433 -116 1.267
ClFO3 Perchloryl fluoride 5 E 589 471 -118 1.250
ClFO3 Perchloryl fluoride 6 E 405 305 -100 1.326
H2SO4 Sulfuric acid 7 A 379 315 -64 1.203
H2SO4 Sulfuric acid 13 B 558 464 -94 1.203
PCl3 Phosphorus trichloride 4 E 198 162 -36 1.219
SOCl2 thionyl chloride 3 A' 344 285 -59 1.209
SOCl2 thionyl chloride 4 A' 194 148 -46 1.314
SOCl2 thionyl chloride 5 A" 455 378 -77 1.203
MgF2 Magnesium fluoride 3 Πu 165 131 -34 1.257
F2SO Thionyl Fluoride 6 A" 393 326 -66 1.202
F2SO Thionyl Fluoride 4 A' 378 298 -80 1.269
SF4 Sulfur tetrafluoride 3 A1 532 435 -97 1.224
SF4 Sulfur tetrafluoride 4 A1 228 168 -60 1.358
SF4 Sulfur tetrafluoride 7 B1 353 294 -59 1.201
HSO3F Fluorosulfonic acid 8 A 551 453 -98 1.216
HSO3F Fluorosulfonic acid 11 A 390 309 -81 1.264
BrF3 Bromine trifluoride 3 A1 242 183 -59 1.325
BrF3 Bromine trifluoride 6 B2 350 279 -71 1.254
BrF5 bromine pentafluoride 6 B2 281 179 -102 1.569
BrF5 bromine pentafluoride 8 E 415 326 -89 1.272
BrF5 bromine pentafluoride 3 A1 369 288 -81 1.281
AsH3+ Arsine cation 2 A1 452 698 246 0.647
Cl2O Dichlorine monoxide 3 B2 686 512 -174 1.339
SO2Cl2 Sulfuryl chloride 7 B1 388 304 -84 1.278
SO2Cl2 Sulfuryl chloride 3 A1 408 319 -89 1.277
SO2Cl2 Sulfuryl chloride 4 A1 218 170 -48 1.281
SO2Cl2 Sulfuryl chloride 5 A2 282 232 -50 1.218
BrOCl BrOCl 1 A' 676 560 -116 1.206
NCl3 nitrogen trichloride 3 E 642 477 -165 1.345
ClF3 Chlorine trifluoride 3 A1 328 235 -93 1.395
ClF3 Chlorine trifluoride 6 B2 442 334 -108 1.325
S2Cl2 Disulfur dichloride 2 A 466 370 -96 1.259
S2Cl2 Disulfur dichloride 5 B 461 358 -103 1.286
PCl5 Phosphorus pentachloride 2 A1' 370 244 -126 1.519
PCl5 Phosphorus pentachloride 3 A2" 465 386 -79 1.205
PCl5 Phosphorus pentachloride 7 E' 100 78 -22 1.279
S8 Octasulfur 10 E3 437 319 -118 1.372
S8 Octasulfur 3 B1 411 262 -149 1.567
N2O4 Dinitrogen tetroxide 9 B2u 265 173 -92 1.535
SCl2 Sulfur dichloride 3 B2 535 435 -100 1.230
SCl2 Sulfur dichloride 3 B2 535 435 -100 1.230
N2O3 Dinitrogen trioxide 9 A" 63 138 75 0.457
SCl2 Sulfur dichloride 3 B2 535 435 -100 1.230
SCl2 Sulfur dichloride 3 B2 535 435 -100 1.230
NO3 Nitrogen trioxide 3 E' 1492 1187 -305 1.257
C3 carbon trimer 3 Πu 63 170 107 0.373
C3 carbon trimer 3 Πu 63 170 107 0.373
C3 carbon trimer 3 Πu 63 170 107 0.373
C3 carbon trimer 3 Πu 63 170 107 0.373
Cu2 Copper dimer 1 Σg 265 407 143 0.650
S3- Sulfur trimer anion 3 B2 594 485 -109 1.225
CaOH Calcium monohydroxide 2 Σ 353 598 245 0.590
CaOH Calcium monohydroxide 3 Π 609 282 -327 2.159
SiH- silicon monohydride anion 1 Σ 2175 1711 -464 1.271
SiH- silicon monohydride anion 1 Σ 2175 1711 -464 1.271
SiH- silicon monohydride anion 1 Σ 2175 1711 -464 1.271
SiH- silicon monohydride anion 1 Σ 2175 1711 -464 1.271
SF2 sulfur difluoride 2 A1 355 288 -67 1.231
SF5Cl sulfur chloropentafluoride 4 A1 402 320 -82 1.256
SF5Cl sulfur chloropentafluoride 5 B1 625 422 -203 1.481
SF5Cl sulfur chloropentafluoride 7 B2 505 279 -226 1.812
SF5Cl sulfur chloropentafluoride 9 E 579 482 -97 1.200
SF5Cl sulfur chloropentafluoride 10 E 441 366 -75 1.205
SF5Cl sulfur chloropentafluoride 11 E 397 217 -180 1.828
ZnH2 Zinc hydride 3 Πu 633 489 -143 1.292
ClONO2 Chlorine nitrate 7 A' 273 211 -62 1.295
H2OH2O water dimer 11 A" 108 184 76 0.587
H2OH2O water dimer 12 A" 88 -129 -217 -0.681
H2OH2O water dimer 6 A' 311 478 167 0.651
H2OH2O water dimer 7 A' 143 237 94 0.603
BrOBr Bromine oxide 3 B2 629 497 -132 1.266
GeH2 germylene 1 A1 1856 908 -948 2.045
GeH2 germylene 2 A1 916 1693 777 0.541
H2POH Phosphinous acid 9 A" 375 222 -153 1.691
ClS2 Sulfur chloride 2 A' 450 352 -98 1.277
ZnCH3 Zinc monomethyl 6 E 315 599 284 0.526