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

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3NH2 methyl amine 9 A' 780 640 -140 1.219
CHONH2 formamide 12 torsion A" 289 517 228 0.559
CH3CH2CH2CH3 Butane 5 Ag 1442 436 -1006 3.310
CH3CH2CH2CH3 Butane 8 Ag 1151 858 -293 1.341
CH3CH2CH2CH3 Butane 36 Bu 271 3135 2864 0.086
CO2 Carbon dioxide 3 Πu 667 546 -121 1.222
C4H2 Diacetylene 7 Πg 482 303 -179 1.591
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1007 -384 1.382
CH2FCH2CH3 1-Fluoropropane 22 A" 890 1299 409 0.685
HCNO fulminic acid 5 torsion Π 224 49 -175 4.584
C6H6 Benzvalene 10 A1 996 797 -199 1.249
H2CS- thioformaldehyde anion 4 B1 450 123 -327 3.670
GeO2 Germanium dioxide 3 Πu 196 116 -80 1.688
LiOH lithium hydroxide 3 Π 257 458 201 0.560
SiF2+ Silicon difluoride cation 2 A1 350 249 -101 1.406
CFCl chlorofluoromethylene 3 A' 447 371 -76 1.205
CFCl2 dichlorofluoromethyl radical 2 A' 747 554 -193 1.349
FCO+ Carbonyl fluoride cation 3 Π 650 480 -170 1.355
CH2OH Hydroxymethyl radical 9 torsion A 234 427 193 0.548
HCCN cyanomethylene 5 Π 129 -373 -502 -0.346
HNCS Isothiocyanic acid 4 A' 615 459 -156 1.340
HNCS Isothiocyanic acid 6 A" 539 418 -121 1.289
CBr Carbon monobromide 1 Σ 720 591 -129 1.218
CH2Cl chloromethyl radical 4 B1 402 -101 -503 -3.967
CBr2 dibromomethylene 3 B2 660 526 -134 1.255
CHCl2 dichloromethyl radical 4 A' 190 285 95 0.666
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 1.522
CH3SO2NH2 methanesulfonamide 14 A' 318 226 -92 1.406
CH3SO2NH2 methanesulfonamide 21 A" 429 295 -134 1.456
SF6 Sulfur Hexafluoride 1 A1g 774 598 -175 1.293
SF6 Sulfur Hexafluoride 4 T1u 616 395 -220 1.557
SF6 Sulfur Hexafluoride 5 T2g 525 332 -193 1.580
SF6 Sulfur Hexafluoride 6 T2u 347 218 -129 1.593
P(CH3)3 trimethylphosphine 22 E 259 187 -72 1.384
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 742 -2336 4.147
CH3OC2H5 Ethane, methoxy- 29 A" 248 203 -45 1.224
C3O2 Carbon suboxide 7 Πu 61 106 45 0.577
C3H6O Oxetane 18 B1 90 50 -40 1.797
C3H6O Oxetane 23 B2 1228 980 -248 1.252
N2H4 Hydrazine 6 A 780 615 -165 1.268
N2H4 Hydrazine 7 torsion A 377 565 189 0.666
N2H4 Hydrazine 7 torsion A 377 565 189 0.666
N2H4 Hydrazine 12 B 966 710 -256 1.361
C2H2N2O Furazan 15 B2 888 595 -293 1.493
C3H3NO Isoxazole 13 A' 857 707 -150 1.212
C3F6 hexafluoropropene 21 A" 60 18 -42 3.409
C3H6O 2-Propen-1-ol 24 A 188 105 -83 1.790
CH2BrCH2Br Ethane, 1,2-dibromo- 10 A 91 75 -16 1.215
C6H4Cl2 1,4-dichlorobenzene 30 B3u 122 100 -22 1.215
CH3SCH3+ dimethyl sulfide cation 15 B1 172 94 -78 1.838
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 1.576
C2H6O2S Dimethyl sulfone 27 B2 465 312 -153 1.490
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
CH3OH Methyl alcohol 12 torsion A" 200 343 143 0.583
SeO2 Selenium dioxide 1 A1 922 753 -169 1.225
SeO2 Selenium dioxide 2 A1 373 302 -71 1.234
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 934 -428 1.459
SO3 Sulfur trioxide 1 A1' 1065 747 -318 1.425
SO3 Sulfur trioxide 2 A2" 498 276 -222 1.803
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 1000 -791 1.792
PF5 Phosphorus pentafluoride 1 A1' 816 672 -144 1.215
PF5 Phosphorus pentafluoride 4 A2" 575 438 -137 1.313
PF5 Phosphorus pentafluoride 6 E' 533 404 -129 1.320
PF5 Phosphorus pentafluoride 8 E" 520 376 -144 1.384
NH3 Ammonia 2 torsion A1 950 569 -381 1.669
H2O2 Hydrogen peroxide 4 torsion A 371 126 -245 2.956
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" 607 503 -104 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 2.468
SF4 Sulfur tetrafluoride 7 B1 353 278 -75 1.268
SF4 Sulfur tetrafluoride 9 B2 475 386 -89 1.231
BeBr2 Beryllium bromide 3 Πu 207 346 139 0.599
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 1.944
ClF3 Chlorine trifluoride 4 B1 328 229 -99 1.434
ClF3 Chlorine trifluoride 6 B2 442 274 -168 1.615
N2O Nitrous oxide 3 Π 589 422 -167 1.397
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 1.523
OClO Chlorine dioxide 3 B2 1110 599 -511 1.852
NO2+ Nitrogen dioxide cation 3 Πu 639 432 -207 1.479
BCl3+ Boron Trichloride cation 3 E' 1104 1810 706 0.610
C3O Tricarbon monoxide 5 Π 109 173 64 0.631
AsSe Arsenic monoselenide 1 Σ 280 516 236 0.543
NaO2 Sodium superoxide 1 A1 1094 911 -183 1.200
C3 carbon trimer 3 Πu 63 159 96 0.399
S3 Sulfur trimer 2 A1 281 443 162 0.634
H2S2 Disulfane 3 A 515 426 -88 1.206
H2S2 Disulfane 4 torsion A 417 338 -79 1.234
SeF4 Selenium tetrafluoride 4 A1 156 91 -65 1.711
SF2 sulfur difluoride 2 A1 355 259 -96 1.369
SO Sulfur monoxide 1 Σ 1138 888 -250 1.281
SO Sulfur monoxide 1 Σ 1054 819 -236 1.288
HSSSH trisulfane 5 A' 240 163 -77 1.476
PF2 Phosphorus difluoride 2 A1 366 280 -86 1.306
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 2107 887 0.579
SiF3 Silicon trifluoride radical 4 E 290 236 -54 1.230
GeF Germanium monofluoride 1 Σ 809 672 -137 1.204
SCl sulfur monochloride 1 Σ 577 469 -108 1.230
AsCl Arsenic monochloride 1 Σ 439 351 -88 1.252
PN Phosphorus mononitride 1 Σ 1323 1074 -249 1.231
B4H10 Tetraborane(10) 11 A1 785 571 -214 1.376
B4H10 Tetraborane(10) 12 A1 559 230 -329 2.426
B4H10 Tetraborane(10) 19 A2 662 439 -223 1.509
B4H10 Tetraborane(10) 36 B2 236 366 130 0.645
FSN Thiazyl fluoride 3 A' 366 278 -88 1.314
AlCN Aluminum monocyanide 3 Π 132 190 59 0.692
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' 679 489 -190 1.387
SSO Disulfur monoxide 3 A' 380 272 -108 1.396
OBrO Bromine dioxide radical 1 A1 799 651 -149 1.229
OBrO Bromine dioxide radical 2 A1 312 251 -62 1.246
OBrO Bromine dioxide radical 3 B2 849 618 -231 1.374
OPCl Phosphorus oxychloride 1 A' 1263 1002 -261 1.261
OPCl Phosphorus oxychloride 3 A' 492 234 -258 2.099
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 1.239
S2N2 Disulfur dinitride 4 B2u 790 633 -157 1.247
S2N2 Disulfur dinitride 5 B3g 898 703 -195 1.278
S2N2 Disulfur dinitride 6 B3u 474 320 -154 1.480
CHFCl Chlorofluoromethyl radical 6 A 540 369 -171 1.465
SNO Nitrogen oxide sulfide 1 A' 1527 1973 446 0.774
SNO Nitrogen oxide sulfide 3 A' 792 514 -278 1.541
AlNC Aluminum isocyanide 3 Π 100 187 87 0.536
SFCl Sulfur chloride fluoride 2 A' 552 439 -113 1.258
SFCl Sulfur chloride fluoride 3 A' 277 197 -80 1.405
BrOO Bromine dioxide 1 A' 1487 1235 -252 1.204
ZnCN Zinc monocyanide 3 Π 212 147 -65 1.438
SiH5+ Silane, protonated 1 A' 3694 4192 498 0.881
NSO sulfinyl amidogen 1 A' 1202 869 -333 1.384
NSO sulfinyl amidogen 2 A' 1010 559 -451 1.808
ClONO chlorine nitrite 4 A' 406 275 -131 1.479
ClONO chlorine nitrite 5 A' 270 174 -96 1.553
SSCl2 Thiothionyl chloride 2 A' 403 306 -97 1.319
SSCl2 Thiothionyl chloride 5 A" 377 297 -80 1.270
ONNO NO dimer 2 A1 239 366 127 0.653
ONNO NO dimer 3 A1 135 270 136 0.498
ONNO NO dimer 4 torsion A2 117 232 115 0.503
C2H3NO Nitrosoethylene 11 A' 490 346 -144 1.416
H2CNCN cyanamide, methylene 3 A' 2208 3129 921 0.706
H2CNCN cyanamide, methylene 4 A' 1621 2175 554 0.745
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 1.424
ClOF3 Chlorine trifluoride oxide 4 A' 482 225 -257 2.142
ClOF3 Chlorine trifluoride oxide 5 A' 319 186 -133 1.717
ClOF3 Chlorine trifluoride oxide 6 A' 224 113 -111 1.989
ClOF3 Chlorine trifluoride oxide 8 A" 499 270 -229 1.851
ClOF3 Chlorine trifluoride oxide 9 A" 412 123 -289 3.340
H2OH2O water dimer 7 A' 143 228 85 0.627
H2OH2O water dimer 8 A' 103 166 63 0.621
H2OH2O water dimer 10 A" 523 766 243 0.683
H2OH2O water dimer 11 A" 108 160 52 0.673
H2OH2O water dimer 12 A" 88 129 41 0.682
H3AlO3 Aluminum hydroxide 8 E' 655 434 -221 1.510
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 1.315
B5H9 pentaborane9 22 E 1409 1130 -279 1.247
BH3PH3 borane phosphine 5 A1 572 417 -155 1.373
SF5Cl sulfur chloropentafluoride 2 A1 705 569 -137 1.240
SF5Cl sulfur chloropentafluoride 3 A1 603 426 -177 1.416
SF5Cl sulfur chloropentafluoride 4 A1 404 282 -122 1.432
SF5Cl sulfur chloropentafluoride 5 B1 504 316 -188 1.597
SF5Cl sulfur chloropentafluoride 9 E 592 369 -223 1.604
SF5Cl sulfur chloropentafluoride 10 E 441 274 -167 1.610
SF5Cl sulfur chloropentafluoride 11 E 273 166 -107 1.647
SiH2D2 silane-d2 6 B1 2183 1594 -589 1.370
SiH2D2 silane-d2 8 B2 1601 2206 605 0.726
C4 Carbon tetramer 4 Πg 323 -68 -391 -4.742
C4 Carbon tetramer 5 Πu 160 126 -34 1.265
SiC2 Silicon dicarbide 3 B2 196 -246 -443 -0.797
N2O4 Dinitrogen tetroxide 9 B2u 265 183 -82 1.450
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