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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 B97D3/6-31G
Calculated values were scaled by 1.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 346 146 0.577
CH3SOCH3 Dimethyl sulfoxide 9 A' 1006 813 -193 1.237
CH3SOCH3 Dimethyl sulfoxide 10 A' 672 516 -156 1.302
CH3SOCH3 Dimethyl sulfoxide 11 A' 382 292 -90 1.307
CH3SOCH3 Dimethyl sulfoxide 12 A' 308 239 -69 1.286
CH3SOCH3 Dimethyl sulfoxide 22 A" 695 538 -157 1.293
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 225 -108 1.481
C2H6O2S Dimethyl sulfone 6 A1 1013 806 -207 1.256
C2H6O2S Dimethyl sulfone 7 A1 703 511 -192 1.376
C2H6O2S Dimethyl sulfone 8 A1 496 340 -156 1.458
C2H6O2S Dimethyl sulfone 9 A1 294 208 -86 1.415
C2H6O2S Dimethyl sulfone 13 A2 326 195 -131 1.674
C2H6O2S Dimethyl sulfone 17 B1 1269 1052 -217 1.206
C2H6O2S Dimethyl sulfone 19 B1 396 262 -134 1.509
C2H6O2S Dimethyl sulfone 20 B1 262 153 -109 1.718
C2H6O2S Dimethyl sulfone 26 B2 771 582 -189 1.324
C2H6O2S Dimethyl sulfone 27 B2 465 293 -172 1.587
CH3NH2 methyl amine 9 A' 780 592 -188 1.317
CH2Cl2 Methylene chloride 9 B2 758 621 -137 1.220
C2H2N2O Furazan 15 B2 888 508 -380 1.748
CBrCl2F bromodichlorofluoromethane 7 A" 838 685 -153 1.223
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 973 -418 1.430
HCNO fulminic acid 5 torsion Π 224 148 -76 1.513
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 701 -2378 4.393
CBr3Cl tribromochloromethane 1 A1 747 613 -134 1.218
CBr2Cl2 dibromodichloromethane 8 B2 768 627 -141 1.226
H2CS- thioformaldehyde anion 4 B1 450 -93 -543 -4.823
CaO Calcium monoxide 1 Σ 723 551 -172 1.312
LiOH lithium hydroxide 3 Π 257 400 144 0.641
SiF2 Silicon difluoride 2 A1 345 276 -69 1.249
CFCl chlorofluoromethylene 3 A' 447 349 -98 1.280
CF2 Difluoromethylene 2 A1 667 547 -120 1.220
HCCF Fluoroacetylene 5 Π 367 300 -67 1.225
HNCS Isothiocyanic acid 4 A' 615 500 -115 1.229
HNCS Isothiocyanic acid 6 A" 539 423 -116 1.273
CBr Carbon monobromide 1 Σ 720 576 -144 1.249
CBr3 tribromomethyl radical 3 E 773 635 -138 1.218
CH2Cl chloromethyl radical 4 B1 402 -113 -515 -3.565
HCP+ Phosphaethyne cation 2 Σ 1282 1039 -243 1.234
SeO2 Selenium dioxide 2 A1 373 304 -68 1.225
SO2 Sulfur dioxide 1 A1 1151 857 -294 1.343
SO2 Sulfur dioxide 2 A1 518 372 -145 1.391
SO2 Sulfur dioxide 3 B2 1362 948 -413 1.436
SO3 Sulfur trioxide 1 A1' 1065 747 -318 1.426
SO3 Sulfur trioxide 2 A2" 498 277 -221 1.800
SO3 Sulfur trioxide 3 E' 1391 959 -432 1.451
SO3 Sulfur trioxide 4 E' 530 339 -191 1.564
PF5 Phosphorus pentafluoride 1 A1' 816 631 -185 1.294
PF5 Phosphorus pentafluoride 4 A2" 575 415 -160 1.387
PF5 Phosphorus pentafluoride 6 E' 533 381 -152 1.400
PF5 Phosphorus pentafluoride 7 torsion E' 174 136 -38 1.277
PF5 Phosphorus pentafluoride 8 E" 520 357 -163 1.457
NH3 Ammonia 2 torsion A1 950 484 -466 1.962
HNO3 Nitric acid 6 A' 647 537 -110 1.204
NF3 Nitrogen trifluoride 2 A1 647 508 -139 1.273
NF3 Nitrogen trifluoride 3 E 907 753 -154 1.205
NF3 Nitrogen trifluoride 4 E 492 376 -116 1.307
BeBr2 Beryllium bromide 3 Πu 207 346 139 0.598
CaBr Calcium monobromide 1 Σ 284 235 -49 1.209
NCl3 nitrogen trichloride 2 A1 349 276 -73 1.267
NCl3 nitrogen trichloride 3 E 642 489 -153 1.314
NCl3 nitrogen trichloride 4 E 257 199 -58 1.289
O3 Ozone 3 B2 1042 824 -218 1.265
OClO- Chlorine dioxide anion 1 A1 790 548 -242 1.441
OClO- Chlorine dioxide anion 2 A1 418 241 -177 1.732
OClO- Chlorine dioxide anion 3 B2 823 599 -224 1.374
GeCl2 Germanium dichloride 1 A1 409 339 -70 1.206
GeCl2 Germanium dichloride 2 A1 160 133 -27 1.207
NO2+ Nitrogen dioxide cation 3 Πu 639 474 -165 1.349
NHF2 difluoramine 4 A' 500 401 -99 1.248
NH2Cl chloramine 4 A' 678 563 -115 1.204
C3O Tricarbon monoxide 5 Π 109 189 80 0.577
SiC2 Silicon dicarbide 2 A1 841 694 -146 1.210
SiC2 Silicon dicarbide 3 B2 196 -231 -427 -0.850
C3 carbon trimer 3 Πu 63 162 98 0.392
NCl nitrogen monochloride 1 Σ 817 675 -142 1.211
GaCl3 Gallium trichloride 2 A2" 143 119 -24 1.202
H2S2 Disulfane 3 A 515 408 -107 1.262
H2S2 Disulfane 4 torsion A 417 336 -81 1.242
SeF4 Selenium tetrafluoride 1 A1 747 609 -138 1.227
SeF4 Selenium tetrafluoride 3 A1 361 273 -88 1.321
SeF4 Selenium tetrafluoride 4 A1 156 94 -62 1.659
SeF4 Selenium tetrafluoride 7 B1 250 190 -60 1.313
SeF4 Selenium tetrafluoride 9 B2 409 311 -98 1.316
SiHF3 trifluorosilane 3 A1 425 350 -75 1.215
SiHF3 trifluorosilane 6 E 306 246 -60 1.242
SiH3Cl chlorosilane 3 A1 551 454 -97 1.214
SiH2D2 silane-d2 6 B1 2183 1551 -632 1.407
SiH2D2 silane-d2 8 B2 1601 2147 546 0.746
SiH2D2 silane-d2 9 B2 862 685 -177 1.259
SiH2F2 difluorosilane 4 A1 323 268 -55 1.204
SO Sulfur monoxide 1 Σ 1138 919 -219 1.238
BrCl Bromine monochloride 1 Σ 441 358 -83 1.231
PF2 Phosphorus difluoride 2 A1 366 266 -100 1.377
PF2+ Phosphorus difluoride cation 1 A1 1012 811 -201 1.248
PF2+ Phosphorus difluoride cation 3 B2 1049 833 -216 1.260
HSiCl Chlorosilylene 3 A' 523 424 -99 1.232
SiCl Clorosilylidyne 1 Σ 531 432 -99 1.229
H3O+ hydronium cation 2 A1 954 596 -358 1.601
SBr2 Sulfur dibromide 1 A1 405 328 -77 1.234
SBr2 Sulfur dibromide 3 B2 418 336 -82 1.243
PO Phosphorus monoxide 1 Σ 1220 1000 -220 1.220
SeCl2 Selenium Dichloride 1 A1 415 345 -70 1.204
SiBr+ Silicon monobromide cation 1 Σ 532 443 -89 1.201
NH4 Ammonium radical 2 E 1581 1303 -278 1.214
GeF Germanium monofluoride 1 Σ 809 636 -173 1.273
AsCl Arsenic monochloride 1 Σ 439 344 -95 1.278
BH3PH3 borane phosphine 5 A1 572 416 -156 1.374
CaS Calcium sulfide 1 Σ 459 334 -124 1.372
SSO Disulfur monoxide 1 A' 1166 873 -294 1.337
SSO Disulfur monoxide 2 A' 679 489 -190 1.388
SSO Disulfur monoxide 3 A' 380 275 -105 1.381
OBrO Bromine dioxide radical 1 A1 799 614 -186 1.303
OBrO Bromine dioxide radical 2 A1 312 239 -74 1.309
OBrO Bromine dioxide radical 3 B2 849 618 -231 1.373
OPCl Phosphorus oxychloride 1 A' 1263 1022 -241 1.236
OPCl Phosphorus oxychloride 3 A' 492 232 -260 2.116
H3AlO3 Aluminum hydroxide 8 E' 655 461 -194 1.420
SeBr2 Selenium dibromide 2 A1 105 86 -19 1.218
S2 Sulfur diatomic 1 Σg 720 569 -151 1.266
CHFCl Chlorofluoromethyl radical 6 A 540 357 -183 1.514
H2CNCN cyanamide, methylene 3 A' 2208 3043 835 0.726
H2CNCN cyanamide, methylene 4 A' 1621 2160 539 0.750
ClSO Sulfur chloride oxide 1 A' 1163 910 -252 1.277
SNO Nitrogen oxide sulfide 3 A' 792 474 -318 1.671
ONNO NO dimer 2 A1 239 387 148 0.618
ONNO NO dimer 3 A1 135 232 97 0.581
ONNO NO dimer 4 torsion A2 117 212 95 0.553
SSCl2 Thiothionyl chloride 1 A' 699 554 -145 1.262
SSCl2 Thiothionyl chloride 2 A' 403 312 -91 1.291
SSCl2 Thiothionyl chloride 5 A" 377 309 -68 1.218
AlNC Aluminum isocyanide 3 Π 100 166 66 0.603
SOH+ Sulfur Monoxide, protonated 2 A' 1150 952 -198 1.208
BrOO Bromine dioxide 1 A' 1487 1215 -272 1.224
ZnCN Zinc monocyanide 3 Π 212 117 -95 1.808
NSO sulfinyl amidogen 1 A' 1202 835 -367 1.439
NSO sulfinyl amidogen 2 A' 1010 581 -429 1.738
NSO sulfinyl amidogen 3 A' 300 230 -70 1.302
SFCl Sulfur chloride fluoride 2 A' 552 419 -133 1.317
SFCl Sulfur chloride fluoride 3 A' 277 190 -87 1.454
C2H3NO Nitrosoethylene 11 A' 490 336 -154 1.457
S2N2 Disulfur dinitride 1 Ag 913 715 -198 1.277
S2N2 Disulfur dinitride 2 Ag 632 479 -153 1.318
S2N2 Disulfur dinitride 3 B1u 656 538 -117 1.218
S2N2 Disulfur dinitride 4 B2u 790 531 -259 1.487
S2N2 Disulfur dinitride 5 B3g 898 747 -151 1.203
S2N2 Disulfur dinitride 6 B3u 474 310 -164 1.528
B5H9 pentaborane9 13 B1 240 630 390 0.381
B5H9 pentaborane9 16 B2 1036 789 -247 1.314
B5H9 pentaborane9 18 B2 600 467 -133 1.285
B5H9 pentaborane9 22 E 1409 1085 -324 1.299
FSN Thiazyl fluoride 1 A' 1372 1101 -271 1.246
FSN Thiazyl fluoride 3 A' 366 286 -80 1.278
SF2 sulfur difluoride 2 A1 355 249 -106 1.428
S3 Sulfur trimer 2 A1 281 458 177 0.613
C4 Carbon tetramer 4 Πg 323 98 -225 3.285
C4 Carbon tetramer 5 Πu 160 116 -44 1.377
N2O4 Dinitrogen tetroxide 9 B2u 265 171 -94 1.547
BCl3+ Boron Trichloride cation 3 E' 1104 773 -331 1.429
OClO Chlorine dioxide 1 A1 946 656 -290 1.442
OClO Chlorine dioxide 2 A1 448 279 -168 1.603
OClO Chlorine dioxide 3 B2 1110 656 -454 1.693
N2O Nitrous oxide 3 Π 589 460 -129 1.282
SF4 Sulfur tetrafluoride 1 A1 892 680 -211 1.311
SF4 Sulfur tetrafluoride 3 A1 532 327 -205 1.626
SF4 Sulfur tetrafluoride 4 A1 228 100 -128 2.289
SF4 Sulfur tetrafluoride 5 A2 412 307 -105 1.343
SF4 Sulfur tetrafluoride 6 B1 865 693 -171 1.247
SF4 Sulfur tetrafluoride 7 B1 353 224 -129 1.579
SF4 Sulfur tetrafluoride 9 B2 475 344 -131 1.381
H2O2 Hydrogen peroxide 4 torsion A 371 79 -292 4.699
CBr2 dibromomethylene 3 B2 660 500 -160 1.320
CH3SO2NH2 methanesulfonamide 10 A' 778 582 -196 1.336
CH3SO2NH2 methanesulfonamide 11 A' 689 475 -214 1.451
CH3SO2NH2 methanesulfonamide 12 A' 533 342 -191 1.560
CH3SO2NH2 methanesulfonamide 13 A' 493 298 -195 1.652
CH3SO2NH2 methanesulfonamide 14 A' 318 213 -105 1.494
CH3SO2NH2 methanesulfonamide 21 A" 429 271 -158 1.581
SF6 Sulfur Hexafluoride 1 A1g 774 559 -215 1.384
SF6 Sulfur Hexafluoride 2 Eg 642 530 -112 1.211
SF6 Sulfur Hexafluoride 4 T1u 616 373 -242 1.649
SF6 Sulfur Hexafluoride 5 T2g 525 316 -209 1.661
SF6 Sulfur Hexafluoride 6 T2u 347 205 -142 1.689
CFCl2 dichlorofluoromethyl radical 2 A' 747 532 -215 1.403
CFCl2 dichlorofluoromethyl radical 5 A" 919 739 -180 1.244
GeO2 Germanium dioxide 3 Πu 196 126 -70 1.553
C6H6 Benzvalene 10 A1 996 764 -232 1.303
CH3CCl2CH3 Propane, 2,2-dichloro- 18 B1 655 543 -112 1.206
CHFClBr fluorochlorobromomethane 5 A 788 644 -144 1.224
C3O2 Carbon suboxide 7 Πu 61 140 79 0.437
CBr2ClF dibromochlorofluoromethane 2 A' 806 668 -138 1.206
N2H4 Hydrazine 6 A 780 623 -157 1.251
N2H4 Hydrazine 12 B 966 610 -356 1.584
C3H3NO Isoxazole 13 A' 857 662 -195 1.294
CO2 Carbon dioxide 3 Πu 667 544 -123 1.227
C3F6 hexafluoropropene 21 A" 60 -12 -72 -4.936
CH3CH2CH2CH3 Butane 5 Ag 1442 429 -1013 3.365
CH3CH2CH2CH3 Butane 8 Ag 1151 835 -316 1.378
CH3CH2CH2CH3 Butane 36 Bu 271 3065 2794 0.088
CH2BrCH2Br Ethane, 1,2-dibromo- 10 A 91 74 -17 1.224
C6H4Cl2 1,4-dichlorobenzene 30 B3u 122 96 -26 1.271
CHBrCl2 Methane, bromodichloro- 8 A" 754 626 -128 1.204
CH3SCH3+ dimethyl sulfide cation 15 B1 172 81 -91 2.122
CH2Br2 dibromomethane 9 B2 653 543 -110 1.202
CHCl3 Chloroform 5 E 774 636 -138 1.217