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Bad vibrational frequency predictions

19 02 11 15 45

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/6-31+G**
Calculated values were scaled by 0.9947.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 180 67 0.629
C4H10O Ethoxy ethane 12 A1 240 187 -53 1.281
C4H10O Ethoxy ethane 20 A2 137 103 -34 1.335
C4H10O Ethoxy ethane 28 B1 126 104 -22 1.214
CH3CONH2 Acetamide 20 A 259 184 -75 1.410
CH3COOH Acetic acid 18 torsion A" 93 57 -36 1.636
CH3OH Methyl alcohol 12 torsion A" 200 306 106 0.653
C2H6O2S Dimethyl sulfone 13 A2 326 264 -62 1.234
C2H6O2S Dimethyl sulfone 19 B1 396 327 -69 1.213
C2H6O2S Dimethyl sulfone 20 B1 262 201 -61 1.306
C2H4+ Ethylene cation 4 torsion Au 84 -577 -661 -0.146
CHONH2 formamide 12 torsion A" 289 229 -60 1.261
CH3SCH3+ dimethyl sulfide cation 15 B1 172 103 -69 1.666
CH3COCl Acetyl Chloride 15 torsion A" 166 119 -47 1.396
C2F6 hexafluoroethane 4 torsion A1u 68 55 -13 1.248
C3F8 perfluoropropane 13 A2 276 214 -62 1.291
CHOCH(CH3)CH3 Propanal, 2-methyl- 16 A' 632 522 -110 1.211
C2Br4 tetrabromoethene 7 B2g 464 985 521 0.471
C6H4Cl2 1,4-dichlorobenzene 30 B3u 122 97 -25 1.255
CH2BrCH2Br Ethane, 1,2-dibromo- 10 A 91 69 -22 1.322
CH3CH2CH2CH3 Butane 5 Ag 1442 409 -1033 3.526
CH3CH2CH2CH3 Butane 8 Ag 1151 806 -345 1.428
CH3CH2CH2CH3 Butane 30 Bu 1461 2937 1476 0.497
CH3CH2CH2CH3 Butane 36 Bu 271 3003 2732 0.090
C3H6O 2-Propen-1-ol 24 A 188 110 -78 1.709
CH2ClCHO chloroacetaldehyde 15 A" 59 164 105 0.361
C3F6 hexafluoropropene 21 A" 60 19 -41 3.078
C2Cl4 Tetrachloroethylene 4 Au 110 89 -21 1.232
C5H8 Cyclopentene 18 torsion A' 254 135 -119 1.878
C2H2N2O Furazan 15 B2 888 700 -188 1.269
C2H4O3 trioxolane124 21 B 193 159 -34 1.215
C2H2N4 sym-tetrazine 18 B3u 254 166 -88 1.527
C4H6O2 2,3-Butanedione 9 Ag 614 492 -122 1.249
C4H6O2 2,3-Butanedione 21 torsion Bg 240 106 -134 2.264
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 947 -444 1.469
C5H12 Propane, 2,2-dimethyl- 12 T1 203 308 105 0.660
C2H3NO3 Oxamic acid 3 A' 2600 3464 864 0.751
C2H3NO3 Oxamic acid 15 A' 328 257 -71 1.277
C2H3NO3 Oxamic acid 16 A" 984 780 -204 1.261
C2H3NO3 Oxamic acid 17 A" 815 652 -163 1.251
C2H3NO3 Oxamic acid 18 A" 745 610 -135 1.221
C2H3NO3 Oxamic acid 21 A" 162 63 -99 2.587
C3H6O Oxetane 12 A2 986 814 -172 1.212
C3H6O Oxetane 18 B1 90 28 -62 3.219
C3H6O Oxetane 23 B2 1228 957 -271 1.283
C3O2 Carbon suboxide 7 Πu 61 174 113 0.350
HCNO fulminic acid 5 torsion Π 224 -160 -384 -1.399
CH3OC2H5 Ethane, methoxy- 29 A" 248 202 -46 1.227
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 661 -2417 4.655
C5H8 1,4-Pentadiene 16 A 137 293 156 0.467
HCCBr bromoacetylene 5 Π 295 451 156 0.654
P(CH3)3 trimethylphosphine 22 E 259 198 -61 1.311
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 186 -41 1.218
CH3ONO Methyl nitrite 9 A' 627 503 -124 1.247
CH3ONO Methyl nitrite 15 torsion A" 186 132 -54 1.406
C6H6 Benzvalene 10 A1 996 734 -262 1.356
C2F2 difluoroacetylene 4 Πg 270 190 -80 1.423
H2CS- thioformaldehyde anion 4 B1 450 261 -189 1.723
CH2ClCCCl 1,3-dichloropropyne 14 A" 337 253 -84 1.331
C4H6O Cyclobutanone 12 A2 1163 912 -251 1.275
C4H6O Cyclobutanone 13 A2 909 607 -302 1.497
C4H6O Cyclobutanone 20 B1 63 27 -36 2.318
CaO Calcium monoxide 1 Σ 723 598 -124 1.208
NaOH sodium hydroxide 3 torsion Π 300 64 -236 4.657
SiF2+ Silicon difluoride cation 2 A1 350 259 -91 1.349
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 208 64 0.692
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 347 -109 1.316
CFCl2 dichlorofluoromethyl radical 2 A' 747 560 -187 1.335
FCO+ Carbonyl fluoride cation 3 Π 650 529 -121 1.229
CH3OO methylperoxy radical 12 torsion A" 170 129 -41 1.316
C4H9N Cyclobutylamine 21 A' 174 125 -49 1.388
SF6 Sulfur Hexafluoride 1 A1g 774 637 -136 1.214
SF6 Sulfur Hexafluoride 4 T1u 616 508 -108 1.212
SF6 Sulfur Hexafluoride 5 T2g 525 432 -93 1.215
SF6 Sulfur Hexafluoride 6 T2u 347 285 -62 1.218
CH2OH Hydroxymethyl radical 9 torsion A 234 425 191 0.550
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 867 -269 1.310
C6H8 (Z)-hexa-1,3,5-triene 19 torsion A2 264 160 -104 1.646
C6H8 (Z)-hexa-1,3,5-triene 24 torsion B1 358 108 -250 3.321
HCCN cyanomethylene 5 Π 129 -255 -384 -0.506
SO2F2 Sulfuryl fluoride 2 A1 848 699 -149 1.214
SO2F2 Sulfuryl fluoride 4 A1 385 310 -75 1.240
SO2F2 Sulfuryl fluoride 5 A2 388 314 -74 1.236
SO2F2 Sulfuryl fluoride 7 B1 539 441 -98 1.221
SO2F2 Sulfuryl fluoride 9 B2 553 451 -102 1.227
CHCl2 dichloromethyl radical 4 A' 190 292 102 0.652
C4H6 Methylenecyclopropane 17 B1 360 276 -84 1.306
CH2Cl chloromethyl radical 4 B1 402 158 -244 2.543
C2Cl2 dichloroacetylene 4 Πg 333 187 -146 1.784
HClO4 perchloric acid 4 A' 1038 856 -182 1.212
HClO4 perchloric acid 5 A' 711 572 -139 1.242
HClO4 perchloric acid 6 A' 569 453 -116 1.255
HClO4 perchloric acid 7 A' 548 414 -134 1.324
HClO4 perchloric acid 8 A' 405 310 -95 1.305
HClO4 perchloric acid 10 A" 576 456 -120 1.262
HClO4 perchloric acid 11 A" 408 313 -95 1.303
HClO4 perchloric acid 12 A" 191 152 -39 1.253
ClFO3 Perchloryl fluoride 1 A1 1061 866 -195 1.225
ClFO3 Perchloryl fluoride 2 A1 715 586 -129 1.221
ClFO3 Perchloryl fluoride 3 A1 549 417 -132 1.317
ClFO3 Perchloryl fluoride 4 E 1315 1077 -238 1.221
ClFO3 Perchloryl fluoride 5 E 589 462 -127 1.276
ClFO3 Perchloryl fluoride 6 E 405 298 -107 1.359
BF3+ boron trifluoride cation 5 B2 1791 1101 -690 1.627
H2SO4 Sulfuric acid 4 A 831 674 -158 1.234
SOCl2 thionyl chloride 3 A' 344 284 -60 1.212
SOCl2 thionyl chloride 4 A' 194 146 -48 1.330
SOCl2 thionyl chloride 5 A" 455 376 -79 1.209
PCl3 Phosphorus trichloride 4 E 198 161 -37 1.231
F2SO Thionyl Fluoride 3 A' 530 430 -100 1.233
F2SO Thionyl Fluoride 4 A' 378 285 -93 1.325
GeF4 Germanium tetrafluoride 4 T2 274 225 -49 1.218
SF4 Sulfur tetrafluoride 3 A1 532 416 -116 1.278
SF4 Sulfur tetrafluoride 4 A1 228 176 -52 1.297
SF4 Sulfur tetrafluoride 7 B1 353 272 -81 1.297
BeBr2 Beryllium bromide 3 Πu 207 309 102 0.670
BrF3 Bromine trifluoride 3 A1 242 171 -71 1.413
BrF3 Bromine trifluoride 6 B2 350 269 -81 1.302
HSO3F Fluorosulfonic acid 5 A 896 739 -157 1.212
HSO3F Fluorosulfonic acid 6 A 823 675 -148 1.220
HSO3F Fluorosulfonic acid 7 A 562 464 -98 1.211
HSO3F Fluorosulfonic acid 8 A 551 446 -105 1.235
HSO3F Fluorosulfonic acid 11 A 390 316 -74 1.233
FNO3 Fluorine nitrate 6 A' 455 375 -80 1.212
FNO3 Fluorine nitrate 7 A' 303 241 -62 1.258
BrF5 bromine pentafluoride 3 A1 369 262 -107 1.408
BrF5 bromine pentafluoride 4 B1 312 257 -55 1.212
BrF5 bromine pentafluoride 8 E 415 316 -99 1.312
ClF3 Chlorine trifluoride 1 A1 752 618 -134 1.217
ClF3 Chlorine trifluoride 3 A1 328 213 -115 1.540
ClF3 Chlorine trifluoride 6 B2 442 319 -123 1.386
Cl2O Dichlorine monoxide 3 B2 686 508 -178 1.351
SO2Cl2 Sulfuryl chloride 3 A1 408 317 -91 1.285
SO2Cl2 Sulfuryl chloride 4 A1 218 170 -48 1.281
SO2Cl2 Sulfuryl chloride 5 A2 282 233 -49 1.208
SO2Cl2 Sulfuryl chloride 7 B1 388 306 -82 1.268
ZnCl Zinc monochloride 1 Σ 388 316 -72 1.227
BrOCl Bromine hypochlorite 1 A' 676 551 -125 1.226
ClSSCl Disulfur dichloride 2 A 466 365 -101 1.278
ClSSCl Disulfur dichloride 5 B 461 351 -110 1.313
NCl3 nitrogen trichloride 3 E 642 477 -165 1.347
PCl5 Phosphorus pentachloride 3 A2" 465 374 -91 1.242
PCl5 Phosphorus pentachloride 5 E' 592 489 -103 1.209
PCl5 Phosphorus pentachloride 7 E' 100 78 -22 1.279
PCl5 Phosphorus pentachloride 8 E" 282 234 -48 1.207
OClO- Chlorine dioxide anion 1 A1 790 653 -137 1.209
OClO- Chlorine dioxide anion 2 A1 418 294 -124 1.421
OClO Chlorine dioxide 2 A1 448 369 -78 1.212
OClO Chlorine dioxide 3 B2 1110 899 -211 1.235
BCl3+ Boron Trichloride cation 3 E' 1104 821 -283 1.344
S8 Octasulfur 3 B1 411 260 -151 1.578
S8 Octasulfur 10 E3 437 317 -120 1.378
N2O4 Dinitrogen tetroxide 9 B2u 265 169 -96 1.570
N2O3 Dinitrogen trioxide 7 A' 205 169 -36 1.214
N2O3 Dinitrogen trioxide 9 torsion A" 63 125 62 0.504
SCl2 Sulfur dichloride 3 B2 535 429 -106 1.246
SF5 Sulfur pentafluoride 3 A1 554 396 -157 1.397
SF5 Sulfur pentafluoride 8 E 525 398 -127 1.318
SF5 Sulfur pentafluoride 9 E 387 278 -109 1.393
C3O Tricarbon monoxide 5 Π 109 205 96 0.531
SiC2 Silicon dicarbide 3 B2 196 -41 -237 -4.844
C3 carbon trimer 3 Πu 63 172 109 0.368
ClOOCl Dichlorine dioxide 1 A 750 1093 343 0.686
ClOOCl Dichlorine dioxide 5 B 653 499 -154 1.310
ClOOCl Dichlorine dioxide 6 B 419 330 -89 1.270
S3- Sulfur trimer anion 3 B2 594 476 -118 1.248
S3 Sulfur trimer 2 A1 281 527 246 0.533
SeF4 Selenium tetrafluoride 7 B1 250 179 -71 1.394
SeF4 Selenium tetrafluoride 9 B2 409 336 -73 1.219
SiH2D2 silane-d2 6 B1 2183 1576 -607 1.385
SiH2D2 silane-d2 8 B2 1601 2180 579 0.734
SF5Cl sulfur chloropentafluoride 4 A1 404 319 -85 1.266
SF5Cl sulfur chloropentafluoride 5 B1 504 414 -90 1.218
SF5Cl sulfur chloropentafluoride 9 E 592 476 -116 1.244
SF5Cl sulfur chloropentafluoride 10 E 441 362 -79 1.217
SF5Cl sulfur chloropentafluoride 11 E 273 217 -56 1.259
SF2 sulfur difluoride 2 A1 355 291 -64 1.220
HSSSH trisulfane 8 B 480 391 -89 1.228
HSSSH trisulfane 5 A' 240 184 -56 1.306
HSSSH trisulfane 8 A" 480 393 -87 1.222
GeF2 Germanium difluoride 2 A1 263 218 -45 1.209
H3O+ hydronium cation 2 A1 954 779 -176 1.226
ClONO2 Chlorine nitrate 6 A' 434 358 -76 1.213
ClONO2 Chlorine nitrate 7 A' 273 206 -68 1.330
GeF Germanium monofluoride 1 Σ 809 635 -174 1.274
B4H10 Tetraborane(10) 10 A1 827 652 -175 1.268
B4H10 Tetraborane(10) 11 A1 785 539 -246 1.458
B4H10 Tetraborane(10) 12 A1 559 211 -348 2.655
B4H10 Tetraborane(10) 19 A2 662 409 -253 1.617
B4H10 Tetraborane(10) 36 B2 236 354 118 0.667
Cl3- trichloride anion 2 Σu 327 263 -64 1.245
B5H9 pentaborane9 13 B1 240 614 374 0.391
B5H9 pentaborane9 16 B2 1036 778 -258 1.331
B5H9 pentaborane9 18 B2 600 455 -145 1.319
B5H9 pentaborane9 22 E 1409 1061 -348 1.328
CaS Calcium sulfide 1 Σ 459 376 -82 1.219
OPCl Phosphorus oxychloride 2 A' 308 442 134 0.698
OPCl Phosphorus oxychloride 3 A' 492 270 -222 1.825
BrOBr Bromine oxide 3 B2 629 500 -129 1.258
H2OH2O water dimer 8 A' 103 167 64 0.619
H2OH2O water dimer 11 A" 108 179 71 0.604
H2OH2O water dimer 12 A" 88 139 51 0.633
H2POH Phosphinous acid 9 A" 375 232 -143 1.617
ClOF3 Chlorine trifluoride oxide 2 A' 694 563 -131 1.232
ClOF3 Chlorine trifluoride oxide 4 A' 482 355 -127 1.359
ClOF3 Chlorine trifluoride oxide 5 A' 319 220 -99 1.448
ClOF3 Chlorine trifluoride oxide 6 A' 224 155 -69 1.444
ClOF3 Chlorine trifluoride oxide 8 A" 499 387 -112 1.290
ClOF3 Chlorine trifluoride oxide 9 A" 412 284 -128 1.449
CHFCl Chlorofluoromethyl radical 6 A 540 381 -159 1.417
ClS2 Sulfur chloride 2 A' 450 346 -104 1.302
BrONO2 Bromine nitrate 5 A' 564 449 -115 1.255
ZnCH3 Zinc monomethyl 6 E 315 585 270 0.539
NH2NN+ hydrazoic acid, protonated 6 A' 489 259 -230 1.886
H2CNCN cyanamide, methylene 3 A' 2208 2984 776 0.740
H2CNCN cyanamide, methylene 4 A' 1621 2171 550 0.747
C2H3NO Nitrosoethylene 11 A' 490 338 -152 1.450
SNO Nitrogen oxide sulfide 3 A' 792 492 -300 1.610
ONNO NO dimer 2 A1 239 366 127 0.654
ONNO NO dimer 3 A1 135 250 116 0.537
ONNO NO dimer 4 torsion A2 117 219 102 0.533
ONNO NO dimer 6 B2 429 633 204 0.678
SSCl2 Thiothionyl chloride 2 A' 403 332 -71 1.213
SSCl2 Thiothionyl chloride 5 A" 377 300 -77 1.257
AlNC Aluminum isocyanide 3 Π 100 161 61 0.621
ClONO chlorine nitrite 4 A' 406 285 -121 1.426
ClONO chlorine nitrite 5 A' 270 147 -123 1.835
HSO3 Hydroxysulfonyl radical 3 A 1296 1028 -268 1.261
HSO3 Hydroxysulfonyl radical 5 A 759 600 -160 1.266