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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/6-311G**
Calculated values were scaled by 0.9961.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 181 68 0.625
C4H10O Ethoxy ethane 12 A1 240 187 -53 1.284
C4H10O Ethoxy ethane 20 A2 137 99 -38 1.380
C4H10O Ethoxy ethane 28 B1 126 99 -27 1.271
CH3CONH2 Acetamide 20 A 259 152 -107 1.707
CH3COOH Acetic acid 18 torsion A" 93 71 -22 1.310
CH3OH Methyl alcohol 12 torsion A" 200 325 125 0.615
CH3SOCH3 Dimethyl sulfoxide 10 A' 672 556 -116 1.208
C2H6O2S Dimethyl sulfone 13 A2 326 269 -57 1.213
C2H6O2S Dimethyl sulfone 20 B1 262 196 -66 1.336
C2H4+ Ethylene cation 4 torsion Au 84 -596 -681 -0.141
CH2I2 Diiodomethane 3 A1 704 443 -261 1.589
CH2I2 Diiodomethane 4 A1 285 109 -176 2.609
CH2I2 Diiodomethane 7 B1 896 693 -203 1.292
CH2I2 Diiodomethane 9 B2 738 490 -248 1.507
CHONH2 formamide 12 torsion A" 289 194 -95 1.490
CH3SCH3+ dimethyl sulfide cation 15 B1 172 103 -69 1.675
CH3COCl Acetyl Chloride 15 torsion A" 166 135 -31 1.233
C2F6 hexafluoroethane 4 torsion A1u 68 50 -18 1.367
C3F8 perfluoropropane 13 A2 276 214 -62 1.289
CHOCH(CH3)CH3 Propanal, 2-methyl- 16 A' 632 523 -109 1.209
CHOCH(CH3)CH3 Propanal, 2-methyl- 33 A" 75 61 -14 1.220
C2Br4 tetrabromoethene 4 Au 66 51 -15 1.297
C6H4Cl2 1,4-dichlorobenzene 30 B3u 122 97 -25 1.262
CH2BrCH2Br Ethane, 1,2-dibromo- 10 A 91 72 -19 1.258
CH3CH2CH2Br n-propyl bromide 27 torsion A" 133 108 -25 1.227
CH3CH2CH2CH3 Butane 5 Ag 1442 410 -1032 3.518
CH3CH2CH2CH3 Butane 8 Ag 1151 807 -344 1.426
CH3CH2CH2CH3 Butane 30 Bu 1461 2936 1475 0.498
CH3CH2CH2CH3 Butane 36 Bu 271 2996 2725 0.090
C3H6O 2-Propen-1-ol 24 A 188 114 -74 1.655
CH2ClCHO chloroacetaldehyde 15 torsion A 27 59 32 0.454
CH2ClCHO chloroacetaldehyde 15 A" 59 169 110 0.349
CH3OCHO methyl formate 18 torsion A" 130 87 -43 1.493
C5H12 Pentane 23 A2 131 109 -22 1.206
C3F6 hexafluoropropene 21 A" 60 22 -38 2.680
C4H8O2 1,4-Dioxane 19 Au 288 233 -55 1.239
C2Cl4 Tetrachloroethylene 4 Au 110 90 -20 1.222
C5H8 Cyclopentene 18 torsion A' 254 127 -127 1.995
C2H2N2O Furazan 15 B2 888 678 -210 1.309
C2H2N4 sym-tetrazine 18 B3u 254 156 -98 1.630
CF3CHF2 pentafluoroethane 18 torsion A" 75 56 -19 1.332
C6F6 hexafluorobenzene 7 B2g 719 593 -126 1.212
C4H6O2 2,3-Butanedione 9 Ag 614 495 -119 1.241
C4H6O2 2,3-Butanedione 21 torsion Bg 240 91 -149 2.651
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 969 -422 1.436
Cl2CS Thiophosgene 5 B2 816 667 -149 1.224
C5H12 Propane, 2,2-dimethyl- 12 T1 203 305 102 0.665
C2H3NO3 Oxamic acid 3 A' 2600 3469 869 0.750
C2H3NO3 Oxamic acid 15 A' 328 259 -69 1.267
C2H3NO3 Oxamic acid 16 A" 984 792 -192 1.243
C2H3NO3 Oxamic acid 17 A" 815 663 -152 1.230
C2H3NO3 Oxamic acid 21 A" 162 69 -93 2.338
C3H6O Oxetane 23 B2 1228 957 -271 1.284
HCNO fulminic acid 5 torsion Π 224 -190 -414 -1.179
CH3OC2H5 Ethane, methoxy- 29 A" 248 205 -43 1.211
CBr4 Carbon tetrabromide 3 T2 672 549 -123 1.224
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 650 -2428 4.734
C5H8 1,4-Pentadiene 16 A 137 294 157 0.465
P(CH3)3 trimethylphosphine 22 E 259 201 -58 1.289
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 187 -40 1.213
CH3ONO Methyl nitrite 9 A' 627 480 -148 1.308
CH3ONO Methyl nitrite 15 torsion A" 186 117 -69 1.589
C6H6 Benzvalene 10 A1 996 733 -263 1.359
H2CS- thioformaldehyde anion 4 B1 450 -90 -540 -5.019
CH2ClCCCl 1,3-dichloropropyne 14 A" 337 255 -82 1.322
ZnO zinc monoxide 1 Σ 720 564 -156 1.277
ZnS Zinc sulfide 1 Σ 455 340 -115 1.338
SiF2+ Silicon difluoride cation 2 A1 350 262 -88 1.338
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 209 65 0.689
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 347 -109 1.314
CCl2 dichloromethylene 3 B2 758 614 -144 1.234
CFCl2 dichlorofluoromethyl radical 2 A' 747 552 -195 1.354
CH3OO methylperoxy radical 12 torsion A" 170 133 -37 1.279
CH3 Methyl radical 2 torsion A2" 606 500 -106 1.212
C4H9N Cyclobutylamine 21 A' 174 133 -41 1.309
SF6 Sulfur Hexafluoride 1 A1g 774 621 -153 1.246
SF6 Sulfur Hexafluoride 5 T2g 525 433 -92 1.214
CH2OH Hydroxymethyl radical 9 torsion A 234 442 208 0.530
ClCO carbonyl monochloride 3 A' 335 277 -58 1.209
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 867 -269 1.311
C6H8 (Z)-hexa-1,3,5-triene 19 torsion A2 264 153 -111 1.725
C6H8 (Z)-hexa-1,3,5-triene 24 torsion B1 358 103 -255 3.479
HCCN cyanomethylene 5 Π 129 -181 -310 -0.711
SO2F2 Sulfuryl fluoride 2 A1 848 695 -153 1.220
SO2F2 Sulfuryl fluoride 4 A1 385 314 -71 1.226
SO2F2 Sulfuryl fluoride 5 A2 388 322 -66 1.206
CHCl2 dichloromethyl radical 4 A' 190 294 104 0.647
CBr2 dibromomethylene 3 B2 660 542 -118 1.218
C4H6 Methylenecyclopropane 17 B1 360 271 -89 1.330
CH2Cl chloromethyl radical 4 B1 402 109 -293 3.675
C2Cl2 dichloroacetylene 4 Πg 333 216 -117 1.542
HClO4 perchloric acid 4 A' 1038 852 -186 1.219
HClO4 perchloric acid 5 A' 711 580 -131 1.225
HClO4 perchloric acid 6 A' 569 463 -106 1.228
HClO4 perchloric acid 7 A' 548 416 -132 1.317
HClO4 perchloric acid 8 A' 405 319 -86 1.271
HClO4 perchloric acid 10 A" 576 466 -110 1.237
HClO4 perchloric acid 11 A" 408 323 -85 1.263
ClFO3 Perchloryl fluoride 1 A1 1061 861 -200 1.232
ClFO3 Perchloryl fluoride 3 A1 549 421 -128 1.304
ClFO3 Perchloryl fluoride 4 E 1315 1072 -243 1.227
ClFO3 Perchloryl fluoride 5 E 589 470 -119 1.253
ClFO3 Perchloryl fluoride 6 E 405 303 -102 1.337
BF3+ boron trifluoride cation 5 B2 1791 1085 -706 1.650
H2SO4 Sulfuric acid 4 A 831 679 -153 1.225
SOCl2 thionyl chloride 3 A' 344 279 -65 1.234
SOCl2 thionyl chloride 4 A' 194 146 -48 1.329
SOCl2 thionyl chloride 5 A" 455 370 -85 1.230
SOCl2 thionyl chloride 6 A" 284 235 -49 1.210
F2SO Thionyl Fluoride 3 A' 530 434 -97 1.223
F2SO Thionyl Fluoride 4 A' 378 285 -93 1.325
F2SO Thionyl Fluoride 5 A" 747 618 -129 1.208
SF4 Sulfur tetrafluoride 3 A1 532 416 -116 1.279
SF4 Sulfur tetrafluoride 4 A1 228 176 -52 1.298
SF4 Sulfur tetrafluoride 6 B1 865 711 -153 1.216
SF4 Sulfur tetrafluoride 7 B1 353 276 -77 1.277
SeF6 Selenium hexafluoride 1 A1g 707 582 -125 1.215
SeF6 Selenium hexafluoride 5 T2g 405 332 -73 1.220
BrF3 Bromine trifluoride 3 A1 242 164 -78 1.476
BrF3 Bromine trifluoride 6 B2 350 262 -88 1.334
HSO3F Fluorosulfonic acid 6 A 823 676 -147 1.217
HSO3F Fluorosulfonic acid 8 A 551 454 -97 1.215
HSO3F Fluorosulfonic acid 11 A 390 321 -69 1.213
FNO3 Fluorine nitrate 6 A' 455 378 -77 1.205
FNO3 Fluorine nitrate 7 A' 303 246 -57 1.230
BrF5 bromine pentafluoride 3 A1 369 269 -100 1.371
BrF5 bromine pentafluoride 4 B1 312 253 -59 1.233
BrF5 bromine pentafluoride 8 E 415 308 -107 1.348
BrF5 bromine pentafluoride 9 E 237 193 -44 1.230
CaBr2 Calcium dibromide 3 Πu 72 11 -61 6.641
ClF3 Chlorine trifluoride 1 A1 752 579 -173 1.298
ClF3 Chlorine trifluoride 3 A1 328 200 -128 1.640
ClF3 Chlorine trifluoride 6 B2 442 302 -140 1.465
Cl2O Dichlorine monoxide 3 B2 686 475 -211 1.445
SO2Cl2 Sulfuryl chloride 3 A1 408 309 -99 1.322
SO2Cl2 Sulfuryl chloride 4 A1 218 169 -49 1.287
SO2Cl2 Sulfuryl chloride 5 A2 282 233 -49 1.211
SO2Cl2 Sulfuryl chloride 7 B1 388 297 -91 1.306
ZnF Zinc monofluoride 1 Σ 616 413 -203 1.491
ZnCl Zinc monochloride 1 Σ 388 236 -152 1.644
BrOCl Bromine hypochlorite 1 A' 676 533 -143 1.268
BrOCl Bromine hypochlorite 2 A' 560 463 -97 1.209
ClSSCl Disulfur dichloride 2 A 466 353 -113 1.319
ClSSCl Disulfur dichloride 5 B 461 340 -121 1.355
NCl3 nitrogen trichloride 3 E 642 459 -183 1.398
PCl5 Phosphorus pentachloride 1 A1' 394 320 -74 1.229
PCl5 Phosphorus pentachloride 3 A2" 465 366 -99 1.271
PCl5 Phosphorus pentachloride 5 E' 592 468 -124 1.265
PCl5 Phosphorus pentachloride 7 E' 100 75 -25 1.340
PCl5 Phosphorus pentachloride 8 E" 282 233 -49 1.212
OClO- Chlorine dioxide anion 1 A1 790 620 -170 1.274
OClO- Chlorine dioxide anion 2 A1 418 287 -131 1.458
OClO- Chlorine dioxide anion 3 B2 823 669 -154 1.231
OClO Chlorine dioxide 1 A1 946 768 -178 1.232
OClO Chlorine dioxide 2 A1 448 368 -80 1.218
OClO Chlorine dioxide 3 B2 1110 870 -240 1.276
BCl3+ Boron Trichloride cation 3 E' 1104 818 -285 1.349
S8 Octasulfur 3 B1 411 225 -186 1.826
S8 Octasulfur 7 E2 475 383 -92 1.241
S8 Octasulfur 10 E3 437 293 -144 1.491
N2O4 Dinitrogen tetroxide 9 B2u 265 177 -88 1.501
N2O3 Dinitrogen trioxide 9 torsion A" 63 138 75 0.457
SCl2 Sulfur dichloride 3 B2 535 413 -122 1.295
SF5 Sulfur pentafluoride 2 A1 633 518 -115 1.222
SF5 Sulfur pentafluoride 3 A1 554 397 -157 1.396
SF5 Sulfur pentafluoride 7 E 818 668 -150 1.224
SF5 Sulfur pentafluoride 8 E 525 397 -128 1.322
SF5 Sulfur pentafluoride 9 E 387 277 -110 1.399
SiC2 Silicon dicarbide 3 B2 196 150 -47 1.312
C4 Carbon tetramer 4 Πg 323 227 -96 1.421
ClOOCl Dichlorine dioxide 1 A 750 1179 429 0.636
ClOOCl Dichlorine dioxide 5 B 653 484 -169 1.348
ClOOCl Dichlorine dioxide 6 B 419 324 -94 1.291
S3- Sulfur trimer anion 3 B2 594 448 -146 1.325
S3 Sulfur trimer 2 A1 281 514 233 0.546
SeF4 Selenium tetrafluoride 3 A1 361 287 -74 1.256
SeF4 Selenium tetrafluoride 7 B1 250 185 -65 1.349
SeF4 Selenium tetrafluoride 9 B2 409 322 -87 1.271
FSSF Difluorodisulfane 1 A 717 584 -133 1.227
FSSF Difluorodisulfane 5 B 681 558 -123 1.221
KrF2 Krypton difluoride 3 Πu 235 193 -42 1.218
SF5Cl sulfur chloropentafluoride 2 A1 705 574 -131 1.229
SF5Cl sulfur chloropentafluoride 4 A1 404 312 -92 1.295
SF5Cl sulfur chloropentafluoride 5 B1 504 413 -91 1.221
SF5Cl sulfur chloropentafluoride 9 E 592 477 -115 1.241
SF5Cl sulfur chloropentafluoride 10 E 441 360 -80 1.223
SF5Cl sulfur chloropentafluoride 11 E 273 217 -56 1.256
SF2 sulfur difluoride 2 A1 355 287 -68 1.238
HSSSH trisulfane 8 B 480 373 -107 1.286
HSSSH trisulfane 5 A' 240 181 -59 1.323
HSSSH trisulfane 8 A" 480 375 -105 1.281
HOClO Chlorous acid 4 A 592 485 -106 1.220
SBr2 Sulfur dibromide 3 B2 418 345 -73 1.211
Br3- tribromide anion 2 Σu 214 177 -37 1.212
ClONO2 Chlorine nitrate 7 A' 273 206 -67 1.325
GeF Germanium monofluoride 1 Σ 809 612 -197 1.322
B4H10 Tetraborane(10) 10 A1 827 656 -171 1.261
B4H10 Tetraborane(10) 11 A1 785 536 -249 1.464
B4H10 Tetraborane(10) 12 A1 559 212 -347 2.632
B4H10 Tetraborane(10) 19 A2 662 405 -257 1.636
B4H10 Tetraborane(10) 36 B2 236 346 110 0.682
Cl3- trichloride anion 2 Σu 327 254 -73 1.286
B5H9 pentaborane9 13 B1 240 610 370 0.393
B5H9 pentaborane9 16 B2 1036 781 -255 1.327
B5H9 pentaborane9 18 B2 600 452 -148 1.328
B5H9 pentaborane9 22 E 1409 1052 -357 1.339
OPCl Phosphorus oxychloride 3 A' 492 266 -226 1.849
BrOBr Bromine oxide 3 B2 629 469 -160 1.341
H2OH2O water dimer 11 A" 108 184 76 0.588
H2OH2O water dimer 12 A" 88 -103 -191 -0.857
H2POH Phosphinous acid 9 A" 375 229 -146 1.637
ClOF3 Chlorine trifluoride oxide 2 A' 694 556 -138 1.249
ClOF3 Chlorine trifluoride oxide 4 A' 482 345 -137 1.397
ClOF3 Chlorine trifluoride oxide 5 A' 319 214 -105 1.488
ClOF3 Chlorine trifluoride oxide 6 A' 224 150 -74 1.496
ClOF3 Chlorine trifluoride oxide 8 A" 499 388 -111 1.287
ClOF3 Chlorine trifluoride oxide 9 A" 412 277 -135 1.487
Al2 Aluminum diatomic 1 Σg 284 234 -50 1.213
CHFCl Chlorofluoromethyl radical 6 A 540 384 -156 1.407
BrONO2 Bromine nitrate 5 A' 564 446 -118 1.265
ZnCH3 Zinc monomethyl 3 A1 445 352 -93 1.265
ZnCH3 Zinc monomethyl 6 E 315 584 269 0.540
NH2NN+ hydrazoic acid, protonated 6 A' 489 279 -210 1.753
H2CNCN cyanamide, methylene 3 A' 2208 2963 755 0.745
H2CNCN cyanamide, methylene 4 A' 1621 2183 562 0.743
C2H3NO Nitrosoethylene 11 A' 490 336 -154 1.459
SNO Nitrogen oxide sulfide 3 A' 792 499 -294 1.589
ONNO NO dimer 2 A1 239 378 139 0.633
ONNO NO dimer 3 A1 135 265 130 0.508
ONNO NO dimer 4 torsion A2 117 237 120 0.494
ONNO NO dimer 6 B2 429 638 209 0.673
SSCl2 Thiothionyl chloride 2 A' 403 328 -75 1.229
SSCl2 Thiothionyl chloride 5 A" 377 298 -79 1.266
SFCl Sulfur chloride fluoride 2 A' 552 456 -96 1.212
SFCl Sulfur chloride fluoride 3 A' 277 229 -48 1.208
ClONO chlorine nitrite 4 A' 406 312 -94 1.301
ClONO chlorine nitrite 5 A' 270 142 -128 1.903
ZnCN Zinc monocyanide 2 Σ 418 339 -79 1.235
ZnCN Zinc monocyanide 3 Π 212 169 -43 1.255
HSO3 Hydroxysulfonyl radical 3 A 1296 1027 -269 1.262
HSO3 Hydroxysulfonyl radical 5 A 759 594 -165 1.279
ZnCH2 Zinc methylene 3 A1 514 405 -108 1.267