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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
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 274 -59 1.214
C2H6O2S Dimethyl sulfone 13 A2 326 258 -68 1.263
CH3OH Methyl alcohol 12 A" 200 342 142 0.586
CH3OH Methyl alcohol 12 A" 200 343 143 0.583
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
CHOCH(CH3)CH3 Propanal, 2-methyl- 16 A' 632 521 -111 1.212
C3F8 perfluoropropane 13 A2 276 209 -67 1.318
C2F6 hexafluoroethane 4 A1u 68 43 -25 1.595
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
C5H8 Cyclopentene 18 A' 254 130 -124 1.952
C2Cl4 Tetrachloroethylene 4 Au 110 91 -19 1.213
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 21 Bg 240 106 -134 2.261
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
C4H2 Diacetylene 8 Πu 630 487 -143 1.293
C4H6O2 2,3-Butanedione 9 Ag 614 494 -120 1.242
C2H3NO3 Oxamic acid 3 A' 2600 3453 853 0.753
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 14 Ag 351 257 -94 1.364
C6H10 1,5-Hexadiene 29 Bg 264 182 -82 1.450
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 6 B1 3013 2263 -750 1.331
CH2D2 methane-d2 8 B2 2234 3057 823 0.731
GeO2 Germanium dioxide 3 Πu 196 156 -40 1.255
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
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
C4H9N Cyclobutylamine 21 A' 174 136 -38 1.275
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
CH2OH Hydroxymethyl radical 9 A 234 451 217 0.519
SF6 Sulfur Hexafluoride 6 T2u 347 289 -58 1.201
SF6 Sulfur Hexafluoride 5 T2g 525 437 -88 1.202
OH- hydroxide anion 1 Σ 3738 3222 -516 1.160
C4H6 Methylenecyclopropane 17 B1 360 274 -86 1.312
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
HCCF Fluoroacetylene 5 Π 367 306 -61 1.200
SO3 Sulfur trioxide 2 A2" 498 415 -83 1.200
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
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
BF3+ boron trifluoride cation 4 E' 411 277 -134 1.486
H2SO4 Sulfuric acid 13 B 558 464 -94 1.203
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
PCl3 Phosphorus trichloride 4 E 198 162 -36 1.219
MgF2 Magnesium fluoride 3 Πu 165 131 -34 1.257
SF4 Sulfur tetrafluoride 4 A1 228 168 -60 1.358
SF4 Sulfur tetrafluoride 7 B1 353 294 -59 1.201
F2SO Thionyl Fluoride 6 A" 393 326 -66 1.202
F2SO Thionyl Fluoride 4 A' 378 298 -80 1.269
BrF3 Bromine trifluoride 6 B2 350 279 -71 1.254
HSO3F Fluorosulfonic acid 8 A 551 453 -98 1.216
HSO3F Fluorosulfonic acid 11 A 390 309 -81 1.264
H2SO4 Sulfuric acid 7 A 379 315 -64 1.203
BrF5 bromine pentafluoride 8 E 415 326 -89 1.272
BF3+ boron trifluoride cation 3 E' 1662 1119 -543 1.485
Cl2O Dichlorine monoxide 3 B2 686 512 -174 1.339
ClFO3 Perchloryl fluoride 6 E 405 305 -100 1.326
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
SO2Cl2 Sulfuryl chloride 7 B1 388 304 -84 1.278
ClFO3 Perchloryl fluoride 5 E 589 471 -118 1.250
ClFO3 Perchloryl fluoride 3 A1 549 433 -116 1.267
C2Cl2+ dichloroacetylene cation 5 Πu 233 174 -59 1.338
C2Cl2 dichloroacetylene 4 Πg 333 197 -136 1.689
SF4 Sulfur tetrafluoride 3 A1 532 435 -97 1.224
AsH3+ Arsine cation 2 A1 452 698 246 0.647
BrF3 Bromine trifluoride 3 A1 242 183 -59 1.325
PCl5 Phosphorus pentachloride 7 E' 100 78 -22 1.279
BrF5 bromine pentafluoride 3 A1 369 288 -81 1.281
BrF5 bromine pentafluoride 6 B2 281 179 -102 1.569
S8 Octasulfur 3 B1 411 262 -149 1.567
S8 Octasulfur 10 E3 437 319 -118 1.372
N2O4 Dinitrogen tetroxide 9 B2u 265 173 -92 1.535
ClF3 Chlorine trifluoride 3 A1 328 235 -93 1.395
ClF3 Chlorine trifluoride 6 B2 442 334 -108 1.325
N2O3 Dinitrogen trioxide 9 A" 63 138 75 0.457
BrOCl BrOCl 1 A' 676 560 -116 1.206
C3 carbon trimer 3 Πu 63 170 107 0.373
C3 carbon trimer 3 Πu 63 170 107 0.373
S2Cl2 Disulfur dichloride 2 A 466 370 -96 1.259
S2Cl2 Disulfur dichloride 5 B 461 358 -103 1.286
NCl3 nitrogen trichloride 3 E 642 477 -165 1.345
Cu2 Copper dimer 1 Σg 265 407 143 0.650
PCl5 Phosphorus pentachloride 2 A1' 370 244 -126 1.519
PCl5 Phosphorus pentachloride 3 A2" 465 386 -79 1.205
SCl2 Sulfur dichloride 3 B2 535 435 -100 1.230
SCl2 Sulfur dichloride 3 B2 535 435 -100 1.230
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
CaOH Calcium monohydroxide 2 Σ 353 598 245 0.590
CaOH Calcium monohydroxide 3 Π 609 282 -327 2.159
S3- Sulfur trimer anion 3 B2 594 485 -109 1.225
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
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
SF5Cl sulfur chloropentafluoride 4 A1 402 320 -82 1.256
SF5Cl sulfur chloropentafluoride 5 B1 625 422 -203 1.481
SF2 sulfur difluoride 2 A1 355 288 -67 1.231
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
H2OH2O water dimer 6 A' 311 478 167 0.651
H2OH2O water dimer 7 A' 143 237 94 0.603
H2OH2O water dimer 11 A" 108 184 76 0.587
H2OH2O water dimer 12 A" 88 -129 -217 -0.681
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