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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 B2PLYP/6-31G
Calculated values were scaled by 1.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 344 144 0.582
CH3SOCH3 Dimethyl sulfoxide 9 A' 1006 798 -208 1.261
CH3SOCH3 Dimethyl sulfoxide 11 A' 382 296 -86 1.292
CH3SOCH3 Dimethyl sulfoxide 12 A' 308 241 -67 1.278
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 224 -109 1.487
C2H6O2S Dimethyl sulfone 6 A1 1013 821 -192 1.234
C2H6O2S Dimethyl sulfone 7 A1 703 570 -133 1.233
C2H6O2S Dimethyl sulfone 8 A1 496 354 -142 1.400
C2H6O2S Dimethyl sulfone 9 A1 294 219 -75 1.345
C2H6O2S Dimethyl sulfone 13 A2 326 207 -119 1.574
C2H6O2S Dimethyl sulfone 19 B1 396 275 -121 1.439
C2H6O2S Dimethyl sulfone 20 B1 262 166 -96 1.578
C2H6O2S Dimethyl sulfone 27 B2 465 312 -153 1.490
CH3NH2 methyl amine 9 A' 780 641 -139 1.218
CHONH2 formamide 12 torsion A" 289 517 228 0.559
CH3SCH3+ dimethyl sulfide cation 15 B1 172 93 -79 1.841
C6H4Cl2 1,4-dichlorobenzene 30 B3u 122 100 -22 1.217
CH2BrCH2Br Ethane, 1,2-dibromo- 10 A 91 75 -16 1.216
CH3CH2CH2CH3 Butane 5 Ag 1442 436 -1006 3.310
CH3CH2CH2CH3 Butane 8 Ag 1151 858 -293 1.341
CH3CH2CH2CH3 Butane 36 Bu 271 3134 2863 0.086
C3H6O 2-Propen-1-ol 24 A 188 105 -83 1.789
CH2ClCHO chloroacetaldehyde 15 A" 59 145 86 0.406
C3F6 hexafluoropropene 21 A" 60 18 -42 3.413
CO2 Carbon dioxide 3 Πu 667 546 -121 1.222
C3H3NO Isoxazole 13 A' 857 707 -150 1.212
C2H2N2O Furazan 15 B2 888 595 -293 1.493
N2H4 Hydrazine 6 A 780 615 -165 1.268
N2H4 Hydrazine 7 torsion A 377 566 189 0.666
N2H4 Hydrazine 7 torsion A 377 566 189 0.666
N2H4 Hydrazine 12 B 966 710 -256 1.360
C4H2 Diacetylene 7 Πg 482 284 -198 1.696
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1007 -384 1.382
CH2FCH2CH3 1-Fluoropropane 22 A" 890 1299 409 0.685
C3H6O Oxetane 18 B1 90 50 -40 1.796
C3H6O Oxetane 23 B2 1228 980 -248 1.253
C3O2 Carbon suboxide 7 Πu 61 104 43 0.587
HCNO fulminic acid 5 torsion Π 224 49 -175 4.587
CH3OC2H5 Ethane, methoxy- 29 A" 248 202 -46 1.225
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 741 -2338 4.154
P(CH3)3 trimethylphosphine 22 E 259 187 -72 1.385
C6H6 Benzvalene 10 A1 996 797 -199 1.250
H2CS- thioformaldehyde anion 4 B1 450 121 -329 3.730
GeO2 Germanium dioxide 3 Πu 196 118 -78 1.661
LiOH lithium hydroxide 3 Π 257 455 199 0.563
SiF2+ Silicon difluoride cation 2 A1 350 249 -101 1.405
CFCl chlorofluoromethylene 3 A' 447 371 -76 1.205
CFCl2 dichlorofluoromethyl radical 2 A' 747 554 -193 1.348
FCO+ Carbonyl fluoride cation 3 Π 650 479 -171 1.356
SF6 Sulfur Hexafluoride 1 A1g 774 598 -175 1.293
SF6 Sulfur Hexafluoride 4 T1u 616 395 -220 1.558
SF6 Sulfur Hexafluoride 5 T2g 525 332 -193 1.581
SF6 Sulfur Hexafluoride 6 T2u 347 218 -129 1.594
CH2OH Hydroxymethyl radical 9 torsion A 234 427 193 0.547
HCCN cyanomethylene 5 Π 129 -373 -502 -0.346
HCCF Fluoroacetylene 5 Π 367 306 -61 1.201
HNCS Isothiocyanic acid 4 A' 615 460 -155 1.337
HNCS Isothiocyanic acid 6 A" 539 417 -122 1.292
CH3SO2NH2 methanesulfonamide 10 A' 778 633 -145 1.229
CH3SO2NH2 methanesulfonamide 11 A' 689 534 -155 1.290
CH3SO2NH2 methanesulfonamide 12 A' 533 363 -170 1.467
CH3SO2NH2 methanesulfonamide 13 A' 493 324 -169 1.523
CH3SO2NH2 methanesulfonamide 14 A' 318 226 -92 1.406
CH3SO2NH2 methanesulfonamide 21 A" 429 295 -134 1.456
CHCl2 dichloromethyl radical 4 A' 190 285 95 0.666
CBr Carbon monobromide 1 Σ 720 591 -129 1.218
CBr2 dibromomethylene 3 B2 660 525 -135 1.256
CH2Cl chloromethyl radical 4 B1 402 -104 -506 -3.867
SeO2 Selenium dioxide 1 A1 922 752 -170 1.227
SeO2 Selenium dioxide 2 A1 373 302 -71 1.235
SO2 Sulfur dioxide 1 A1 1151 815 -336 1.412
SO2 Sulfur dioxide 2 A1 518 368 -150 1.407
SO2 Sulfur dioxide 3 B2 1362 933 -428 1.459
SO3 Sulfur trioxide 1 A1' 1065 747 -318 1.425
SO3 Sulfur trioxide 2 A2" 498 276 -222 1.804
SO3 Sulfur trioxide 3 E' 1391 1024 -367 1.359
SO3 Sulfur trioxide 4 E' 530 346 -184 1.531
BF3+ boron trifluoride cation 5 B2 1791 999 -792 1.793
PF5 Phosphorus pentafluoride 1 A1' 816 671 -145 1.216
PF5 Phosphorus pentafluoride 4 A2" 575 438 -137 1.314
PF5 Phosphorus pentafluoride 6 E' 533 404 -129 1.320
PF5 Phosphorus pentafluoride 8 E" 520 375 -145 1.385
NH3 Ammonia 2 torsion A1 950 570 -380 1.667
H2O2 Hydrogen peroxide 4 torsion A 371 125 -246 2.957
O2 Oxygen diatomic 1 Σg 1556 1234 -322 1.261
O2+ diatomic oxygen cation 1 Σg 1873 1380 -493 1.357
Cl2 Chlorine diatomic 1 Σg 554 456 -98 1.216
HN3 hydrogen azide 6 A" 607 502 -105 1.208
NF3 Nitrogen trifluoride 4 E 492 404 -88 1.219
SF4 Sulfur tetrafluoride 1 A1 892 725 -167 1.230
SF4 Sulfur tetrafluoride 3 A1 532 383 -149 1.390
SF4 Sulfur tetrafluoride 4 A1 228 92 -136 2.473
SF4 Sulfur tetrafluoride 7 B1 353 278 -75 1.268
SF4 Sulfur tetrafluoride 9 B2 475 386 -89 1.231
SeF6 Selenium hexafluoride 4 T1u 437 342 -95 1.277
SeF6 Selenium hexafluoride 5 T2g 405 311 -94 1.301
SeF6 Selenium hexafluoride 6 T2u 264 197 -67 1.343
BeBr2 Beryllium bromide 3 Πu 207 345 138 0.600
ClF3 Chlorine trifluoride 1 A1 752 612 -140 1.229
ClF3 Chlorine trifluoride 2 A1 529 413 -116 1.281
ClF3 Chlorine trifluoride 3 A1 328 169 -159 1.943
ClF3 Chlorine trifluoride 4 B1 328 229 -99 1.435
ClF3 Chlorine trifluoride 6 B2 442 274 -168 1.615
N2O Nitrous oxide 3 Π 589 421 -168 1.398
NCl3 nitrogen trichloride 4 E 257 213 -44 1.207
O3 Ozone 1 A1 1110 896 -214 1.239
O3 Ozone 2 A1 705 584 -121 1.207
OClO- Chlorine dioxide anion 1 A1 790 564 -226 1.401
OClO- Chlorine dioxide anion 2 A1 418 257 -161 1.626
OClO- Chlorine dioxide anion 3 B2 823 633 -190 1.301
OClO Chlorine dioxide 1 A1 946 690 -255 1.370
OClO Chlorine dioxide 2 A1 448 294 -154 1.524
OClO Chlorine dioxide 3 B2 1110 599 -511 1.852
NO2+ Nitrogen dioxide cation 3 Πu 639 432 -207 1.480
BCl3+ Boron Trichloride cation 3 E' 1104 1809 705 0.610
C3O Tricarbon monoxide 5 Π 109 172 63 0.635
AsSe Arsenic monoselenide 1 Σ 280 514 234 0.544
SiC2 Silicon dicarbide 3 B2 196 -247 -444 -0.794
C3 carbon trimer 3 Πu 63 157 94 0.403
C4 Carbon tetramer 4 Πg 323 -91 -414 -3.548
C4 Carbon tetramer 5 Πu 160 125 -35 1.280
S3 Sulfur trimer 2 A1 281 444 163 0.634
H2S2 Disulfane 3 A 515 427 -88 1.206
H2S2 Disulfane 4 torsion A 417 338 -79 1.234
SeF4 Selenium tetrafluoride 4 A1 156 92 -64 1.705
SiH2D2 silane-d2 6 B1 2183 1594 -589 1.370
SiH2D2 silane-d2 8 B2 1601 2206 605 0.726
SF5Cl sulfur chloropentafluoride 2 A1 705 569 -137 1.241
SF5Cl sulfur chloropentafluoride 3 A1 603 425 -177 1.417
SF5Cl sulfur chloropentafluoride 4 A1 404 282 -122 1.432
SF5Cl sulfur chloropentafluoride 5 B1 504 316 -189 1.598
SF5Cl sulfur chloropentafluoride 9 E 592 369 -223 1.604
SF5Cl sulfur chloropentafluoride 10 E 441 274 -167 1.611
SF5Cl sulfur chloropentafluoride 11 E 273 166 -107 1.648
SF2 sulfur difluoride 2 A1 355 259 -96 1.370
SO Sulfur monoxide 1 Σ 1138 888 -250 1.281
SO Sulfur monoxide 1 Σ 1054 818 -236 1.288
HSSSH trisulfane 5 A' 240 163 -77 1.475
PF2 Phosphorus difluoride 2 A1 366 280 -86 1.307
SiCl Clorosilylidyne 1 Σ 531 441 -90 1.205
SBr2 Sulfur dibromide 1 A1 405 337 -68 1.202
PO Phosphorus monoxide 1 Σ 1220 2106 886 0.579
SiF3 Silicon trifluoride radical 4 E 290 236 -54 1.230
SCl sulfur monochloride 1 Σ 577 469 -108 1.231
AsCl Arsenic monochloride 1 Σ 439 350 -89 1.253
PN Phosphorus mononitride 1 Σ 1323 1074 -249 1.231
B4H10 Tetraborane(10) 11 A1 785 570 -215 1.376
B4H10 Tetraborane(10) 12 A1 559 230 -329 2.428
B4H10 Tetraborane(10) 19 A2 662 439 -223 1.509
B4H10 Tetraborane(10) 36 B2 236 365 129 0.646
FSN Thiazyl fluoride 3 A' 366 278 -88 1.315
BH3PH3 borane phosphine 5 A1 572 416 -156 1.374
AlCN Aluminum monocyanide 3 Π 132 189 58 0.696
B5H9 pentaborane9 13 B1 240 652 412 0.368
B5H9 pentaborane9 16 B2 1036 810 -226 1.278
B5H9 pentaborane9 18 B2 600 456 -144 1.316
B5H9 pentaborane9 22 E 1409 1130 -279 1.247
CaS Calcium sulfide 1 Σ 459 350 -108 1.309
SSO Disulfur monoxide 1 A' 1166 851 -315 1.370
SSO Disulfur monoxide 2 A' 679 490 -189 1.387
SSO Disulfur monoxide 3 A' 380 272 -108 1.396
OBrO Bromine dioxide radical 1 A1 799 650 -149 1.230
OBrO Bromine dioxide radical 2 A1 312 250 -62 1.247
OBrO Bromine dioxide radical 3 B2 849 617 -231 1.375
OPCl Phosphorus oxychloride 1 A' 1263 1001 -262 1.261
OPCl Phosphorus oxychloride 3 A' 492 234 -258 2.099
H3AlO3 Aluminum hydroxide 8 E' 655 433 -222 1.513
S2 Sulfur diatomic 1 Σg 720 555 -165 1.298
S2N2 Disulfur dinitride 1 Ag 913 644 -269 1.418
S2N2 Disulfur dinitride 2 Ag 632 471 -161 1.342
S2N2 Disulfur dinitride 3 B1u 656 529 -127 1.240
S2N2 Disulfur dinitride 4 B2u 790 633 -157 1.247
S2N2 Disulfur dinitride 5 B3g 898 702 -196 1.278
S2N2 Disulfur dinitride 6 B3u 474 320 -154 1.480
H2OH2O water dimer 7 A' 143 229 86 0.625
H2OH2O water dimer 8 A' 103 160 57 0.645
H2OH2O water dimer 10 A" 523 766 243 0.683
H2OH2O water dimer 11 A" 108 160 52 0.675
H2OH2O water dimer 12 A" 88 126 38 0.696
ClOF3 Chlorine trifluoride oxide 1 A' 1222 962 -260 1.271
ClOF3 Chlorine trifluoride oxide 2 A' 694 371 -323 1.873
ClOF3 Chlorine trifluoride oxide 3 A' 489 343 -146 1.425
ClOF3 Chlorine trifluoride oxide 4 A' 482 225 -257 2.142
ClOF3 Chlorine trifluoride oxide 5 A' 319 186 -133 1.718
ClOF3 Chlorine trifluoride oxide 6 A' 224 113 -111 1.990
ClOF3 Chlorine trifluoride oxide 8 A" 499 270 -229 1.851
ClOF3 Chlorine trifluoride oxide 9 A" 412 123 -289 3.339
CHFCl Chlorofluoromethyl radical 6 A 540 369 -171 1.465
NH2NN+ hydrazoic acid, protonated 6 A' 489 407 -82 1.202
H2CNCN cyanamide, methylene 3 A' 2208 3129 921 0.706
H2CNCN cyanamide, methylene 4 A' 1621 2174 553 0.746
C2H3NO Nitrosoethylene 11 A' 490 346 -144 1.416
SNO Nitrogen oxide sulfide 1 A' 1527 1973 445 0.774
SNO Nitrogen oxide sulfide 3 A' 792 514 -278 1.541
ONNO NO dimer 2 A1 239 366 127 0.653
ONNO NO dimer 3 A1 135 270 135 0.498
ONNO NO dimer 4 torsion A2 117 232 115 0.504
SSCl2 Thiothionyl chloride 2 A' 403 305 -98 1.319
SSCl2 Thiothionyl chloride 5 A" 377 297 -80 1.271
AlNC Aluminum isocyanide 3 Π 100 186 86 0.536
SFCl Sulfur chloride fluoride 2 A' 552 439 -113 1.258
SFCl Sulfur chloride fluoride 3 A' 277 197 -80 1.405
ClONO chlorine nitrite 4 A' 406 275 -131 1.477
ClONO chlorine nitrite 5 A' 270 174 -96 1.554
BrOO Bromine dioxide 1 A' 1487 1235 -252 1.204
ZnCN Zinc monocyanide 3 Π 212 148 -64 1.433
C60 Buckminsterfullerene 31 Gu 354 1335 981 0.265
C60 Buckminsterfullerene 36 Hg 775 1268 493 0.611
C60 Buckminsterfullerene 37 Hg 711 1120 409 0.635
C60 Buckminsterfullerene 38 Hg 431 782 351 0.551
C60 Buckminsterfullerene 39 Hg 267 495 228 0.539
C60 Buckminsterfullerene 43 Hu 737 1361 624 0.541
C60 Buckminsterfullerene 44 Hu 694 1235 541 0.562
SiH5+ Silane, protonated 1 A' 3694 4190 496 0.882
NSO sulfinyl amidogen 1 A' 1202 868 -334 1.384
NSO sulfinyl amidogen 2 A' 1010 559 -451 1.808