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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 CID/6-31G
Calculated values were scaled by 0.9352.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 321 121 0.624
C2H6O2S Dimethyl sulfone 6 A1 1013 755 -258 1.342
C2H6O2S Dimethyl sulfone 8 A1 496 336 -160 1.475
C2H6O2S Dimethyl sulfone 9 A1 294 218 -76 1.350
C2H6O2S Dimethyl sulfone 13 A2 326 211 -115 1.544
C2H6O2S Dimethyl sulfone 19 B1 396 267 -129 1.485
C2H6O2S Dimethyl sulfone 20 B1 262 168 -94 1.563
C2H6O2S Dimethyl sulfone 27 B2 465 303 -162 1.533
C2H4+ Ethylene cation 4 torsion Au 84 -78 -162 -1.082
HCN+ hydrogen cyanide cation 2 Σ 1800 2660 860 0.677
CH3CCH propyne 10 E 328 236 -92 1.391
CHONH2 formamide 12 torsion A" 289 460 171 0.628
CH3SCH3+ dimethyl sulfide cation 15 B1 172 101 -71 1.699
C10H8 naphthalene 27 B2g 770 509 -261 1.513
CH3CH2CH2CH3 Butane 5 Ag 1442 415 -1027 3.473
CH3CH2CH2CH3 Butane 8 Ag 1151 817 -334 1.409
CH3CH2CH2CH3 Butane 36 Bu 271 2959 2688 0.092
CH2BrCH2Cl 1-bromo-2-chloroethane 1 A' 2960 183 -2777 16.206
CH2BrCH2Cl 1-bromo-2-chloroethane 2 A' 2960 228 -2732 12.998
CH2BrCH2Cl 1-bromo-2-chloroethane 3 A' 1446 588 -858 2.458
CH2BrCH2Cl 1-bromo-2-chloroethane 4 A' 1444 670 -774 2.156
CH2BrCH2Cl 1-bromo-2-chloroethane 8 A' 726 1463 737 0.496
CH2BrCH2Cl 1-bromo-2-chloroethane 9 A' 630 1469 839 0.429
CH2BrCH2Cl 1-bromo-2-chloroethane 10 A' 251 2984 2733 0.084
CH2BrCH2Cl 1-bromo-2-chloroethane 11 A' 202 2988 2786 0.068
CH2BrCH2Cl 1-bromo-2-chloroethane 12 A" 3010 103 -2907 29.174
CH2BrCH2Cl 1-bromo-2-chloroethane 13 A" 3010 746 -2264 4.037
CH2BrCH2Cl 1-bromo-2-chloroethane 14 A" 1259 939 -320 1.341
CH2BrCH2Cl 1-bromo-2-chloroethane 17 A" 763 3045 2282 0.251
CH2BrCH2Cl 1-bromo-2-chloroethane 18 A" 123 3066 2943 0.040
C3H6O 2-Propen-1-ol 24 A 188 97 -91 1.937
CH2ClCHO chloroacetaldehyde 15 torsion A 27 61 34 0.445
CH2ClCHO chloroacetaldehyde 15 A" 59 125 66 0.471
C3F6 hexafluoropropene 21 A" 60 26 -34 2.345
KCN Potassium cyanide 3 A' 139 100 -39 1.394
SiC silicon monocarbide 1 Σ 953 715 -239 1.334
HOCN cyanic acid 5 A' 460 347 -113 1.327
C4H6O2 2,3-Butanedione 21 torsion Bg 240 114 -126 2.099
C4H2 Diacetylene 7 Πg 482 -648 -1130 -0.744
C4H2 Diacetylene 9 Πu 231 163 -68 1.415
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 979 -412 1.420
C2H3NO3 Oxamic acid 3 A' 2600 3484 884 0.746
C2H3NO3 Oxamic acid 16 A" 984 762 -222 1.292
C2H3NO3 Oxamic acid 17 A" 815 633 -182 1.287
C2H3NO3 Oxamic acid 21 A" 162 59 -103 2.744
C3H6O Oxetane 18 B1 90 40 -50 2.239
C3H6O Oxetane 23 B2 1228 946 -282 1.299
C3O2 Carbon suboxide 7 Πu 61 -101 -162 -0.604
HCNO fulminic acid 5 torsion Π 224 348 123 0.645
CH3OC2H5 Ethane, methoxy- 29 A" 248 186 -62 1.333
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 717 -2362 4.294
C5H8 1,4-Pentadiene 16 A 137 288 151 0.475
P(CH3)3 trimethylphosphine 22 E 259 174 -85 1.492
CH3SSCH3 Disulfide, dimethyl 13 torsion A 117 72 -45 1.622
H2CS- thioformaldehyde anion 4 B1 450 165 -285 2.720
HCCCN Cyanoacetylene 6 Π 499 275 -224 1.811
GeO2 Germanium dioxide 3 Πu 196 116 -79 1.683
LiOH lithium hydroxide 3 Π 257 449 193 0.571
SiF2+ Silicon difluoride cation 2 A1 350 253 -97 1.386
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 217 73 0.663
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 344 -112 1.326
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 98 -73 1.738
CCl2 dichloromethylene 3 B2 758 577 -181 1.315
CFCl2 dichlorofluoromethyl radical 2 A' 747 536 -211 1.393
FCO+ Carbonyl fluoride cation 3 Π 650 464 -186 1.400
HCCl Chloromethylene 3 A' 812 610 -202 1.331
C2H Ethynyl radical 3 torsion Π 372 696 325 0.534
CH3 Methyl radical 2 torsion A2" 606 466 -141 1.302
CNN Diazocarbene 3 Π 396 295 -101 1.342
SF6 Sulfur Hexafluoride 4 T1u 616 420 -195 1.465
SF6 Sulfur Hexafluoride 5 T2g 525 352 -173 1.493
SF6 Sulfur Hexafluoride 6 T2u 347 235 -112 1.475
CH2OH Hydroxymethyl radical 9 torsion A 234 386 152 0.606
HCO Formyl radical 2 A' 1868 2297 429 0.813
HCCN cyanomethylene 5 Π 129 -475 -603 -0.272
SO2F2 Sulfuryl fluoride 1 A1 1269 878 -391 1.445
SO2F2 Sulfuryl fluoride 3 A1 544 365 -179 1.491
SO2F2 Sulfuryl fluoride 4 A1 385 252 -133 1.529
SO2F2 Sulfuryl fluoride 5 A2 388 240 -148 1.617
SO2F2 Sulfuryl fluoride 7 B1 539 329 -210 1.640
SO2F2 Sulfuryl fluoride 8 B2 1502 962 -540 1.561
SO2F2 Sulfuryl fluoride 9 B2 553 359 -194 1.539
H2CCCCH2 Butatriene 10 B2g 544 130 -414 4.190
HNCS Isothiocyanic acid 4 A' 615 379 -236 1.623
HNCS Isothiocyanic acid 5 A' 469 272 -197 1.726
HNCS Isothiocyanic acid 6 A" 539 377 -163 1.432
CH3SO2NH2 methanesulfonamide 12 A' 533 354 -179 1.506
CH3SO2NH2 methanesulfonamide 13 A' 493 321 -172 1.536
CH3SO2NH2 methanesulfonamide 14 A' 318 230 -88 1.380
CH3SO2NH2 methanesulfonamide 21 A" 429 296 -133 1.450
CBr Carbon monobromide 1 Σ 720 537 -183 1.340
CBr2 dibromomethylene 3 B2 660 505 -155 1.308
CH2Cl chloromethyl radical 4 B1 402 -182 -584 -2.210
SO2 Sulfur dioxide 2 A1 518 395 -122 1.309
SO3 Sulfur trioxide 1 A1' 1065 780 -285 1.366
SO3 Sulfur trioxide 2 A2" 498 279 -219 1.783
SO3 Sulfur trioxide 3 E' 1391 1004 -387 1.385
SO3 Sulfur trioxide 4 E' 530 346 -184 1.532
SeS- selenium monosulfide anion 1 Σ 466 357 -109 1.304
HClO4 perchloric acid 3 A' 1180 603 -577 1.956
HClO4 perchloric acid 4 A' 1038 529 -509 1.962
HClO4 perchloric acid 5 A' 711 405 -306 1.756
HClO4 perchloric acid 6 A' 569 260 -309 2.190
HClO4 perchloric acid 7 A' 548 244 -304 2.248
HClO4 perchloric acid 8 A' 405 203 -202 1.995
HClO4 perchloric acid 9 A" 1242 550 -692 2.258
HClO4 perchloric acid 10 A" 576 287 -289 2.010
HClO4 perchloric acid 11 A" 408 208 -200 1.966
HClO4 perchloric acid 12 A" 191 -142 -333 -1.348
BF3+ boron trifluoride cation 5 B2 1791 2706 915 0.662
NH3 Ammonia 2 torsion A1 950 707 -243 1.343
SOCl2 thionyl chloride 2 A' 492 361 -131 1.363
SOCl2 thionyl chloride 3 A' 344 248 -96 1.387
SOCl2 thionyl chloride 4 A' 194 128 -66 1.516
SOCl2 thionyl chloride 5 A" 455 353 -102 1.289
SOCl2 thionyl chloride 6 A" 284 199 -85 1.424
H2O2 Hydrogen peroxide 4 torsion A 371 107 -264 3.459
Cl2 Chlorine diatomic 1 Σg 554 400 -155 1.387
HN3 hydrogen azide 6 A" 607 455 -152 1.333
HN3+ Hydrazoic acid cation 2 A' 1850 2891 1041 0.640
HN3+ Hydrazoic acid cation 4 A' 850 521 -329 1.631
MgF2 Magnesium fluoride 3 Πu 165 116 -49 1.423
F2SO Thionyl Fluoride 1 A' 1335 1010 -325 1.322
F2SO Thionyl Fluoride 3 A' 530 389 -142 1.365
F2SO Thionyl Fluoride 4 A' 378 265 -113 1.425
F2SO Thionyl Fluoride 6 A" 393 275 -118 1.428
FOOF Perfluoroperoxide 1 A 1210 856 -354 1.414
NF3 Nitrogen trifluoride 1 A1 1032 564 -468 1.831
NF3 Nitrogen trifluoride 3 E 907 419 -488 2.164
NF3 Nitrogen trifluoride 4 E 492 881 389 0.558
SF4 Sulfur tetrafluoride 3 A1 532 411 -121 1.294
SF4 Sulfur tetrafluoride 4 A1 228 103 -125 2.218
BeBr2 Beryllium bromide 3 Πu 207 319 112 0.648
ClF3 Chlorine trifluoride 3 A1 328 254 -74 1.292
ClF3 Chlorine trifluoride 4 B1 328 237 -91 1.384
ClF3 Chlorine trifluoride 6 B2 442 336 -106 1.317
HOCl+ hypochlorous acid cation 3 A' 830 495 -335 1.677
N2O Nitrous oxide 3 Π 589 354 -235 1.663
O3 Ozone 3 B2 1042 1555 513 0.670
OClO- Chlorine dioxide anion 1 A1 790 497 -293 1.589
OClO- Chlorine dioxide anion 2 A1 418 224 -194 1.864
OClO- Chlorine dioxide anion 3 B2 823 625 -198 1.318
OClO Chlorine dioxide 1 A1 946 679 -266 1.392
OClO Chlorine dioxide 2 A1 448 286 -161 1.563
OClO Chlorine dioxide 3 B2 1110 763 -347 1.455
NO Nitric oxide 1 Σ 1876 3423 1547 0.548
NO2+ Nitrogen dioxide cation 3 Πu 639 393 -246 1.626
SCl2 Sulfur dichloride 1 A1 525 396 -129 1.325
SCl2 Sulfur dichloride 2 A1 208 147 -61 1.416
SCl2 Sulfur dichloride 3 B2 535 404 -131 1.323
SF5 Sulfur pentafluoride 3 A1 554 358 -196 1.547
SF5 Sulfur pentafluoride 8 E 525 354 -171 1.484
SF5 Sulfur pentafluoride 9 E 387 228 -159 1.700
C3O Tricarbon monoxide 5 Π 109 12 -97 9.317
VO Vanadium monoxide 1 Σ 1002 1603 602 0.625
FO Oxygen monofluoride 1 Σ 1033 1858 825 0.556
SiC2 Silicon dicarbide 3 B2 196 -295 -491 -0.666
C3 carbon trimer 3 Πu 63 -124 -187 -0.511
LiO2 Lithium dioxide 3 B2 509 820 311 0.620
TiO Titanium monoxide 1 Σ 1000 1415 415 0.707
C4 Carbon tetramer 4 Πg 323 -384 -707 -0.842
C4 Carbon tetramer 5 Πu 160 84 -76 1.895
S3- Sulfur trimer anion 3 B2 594 -736 -1331 -0.807
S3 Sulfur trimer 2 A1 281 474 193 0.593
H2S2 Disulfane 3 A 515 392 -122 1.312
H2S2 Disulfane 4 torsion A 417 312 -105 1.336
SeF4 Selenium tetrafluoride 4 A1 156 103 -53 1.515
AlCl Aluminum monochloride 1 Σ 478 370 -108 1.292
FSSF Difluorodisulfane 2 A 615 414 -201 1.486
FSSF Difluorodisulfane 3 A 301 196 -105 1.538
FSSF Difluorodisulfane 4 torsion A 183 122 -61 1.502
FSSF Difluorodisulfane 6 B 320 234 -86 1.368
KrF2 Krypton difluoride 3 Πu 235 180 -55 1.306
SF5Cl sulfur chloropentafluoride 3 A1 603 454 -148 1.327
SF5Cl sulfur chloropentafluoride 4 A1 404 307 -97 1.316
SF5Cl sulfur chloropentafluoride 5 B1 504 336 -168 1.498
SF5Cl sulfur chloropentafluoride 9 E 592 395 -197 1.500
SF5Cl sulfur chloropentafluoride 10 E 441 294 -147 1.502
SF5Cl sulfur chloropentafluoride 11 E 273 181 -92 1.505
SF2 sulfur difluoride 2 A1 355 264 -91 1.342
H3PO Phosphine oxide 3 A1 1144 860 -283 1.330
HSSSH trisulfane 5 A' 240 157 -83 1.526
BrCl Bromine monochloride 1 Σ 441 329 -111 1.339
HSiCl Chlorosilylene 3 A' 523 404 -118 1.293
SiCl Clorosilylidyne 1 Σ 531 405 -127 1.313
H3O+ hydronium cation 2 A1 954 501 -453 1.903
ZnH2 Zinc hydride 3 Πu 633 478 -154 1.323
SBr2 Sulfur dibromide 1 A1 405 313 -92 1.295
ClONO2 Chlorine nitrate 9 torsion A" 124 93 -31 1.333
SCN thiocyanato radical 1 Σ 1942 2381 439 0.816
CHBr bromomethylene 3 A' 676 513 -164 1.319
AsCl Arsenic monochloride 1 Σ 439 326 -113 1.347
B4H10 Tetraborane(10) 11 A1 785 534 -251 1.470
B4H10 Tetraborane(10) 12 A1 559 226 -333 2.470
B4H10 Tetraborane(10) 19 A2 662 423 -239 1.565
BH3PH3 borane phosphine 5 A1 572 363 -209 1.575
B5H9 pentaborane9 13 B1 240 620 380 0.387
B5H9 pentaborane9 16 B2 1036 769 -267 1.347
B5H9 pentaborane9 18 B2 600 427 -173 1.405
B5H9 pentaborane9 22 E 1409 1081 -328 1.304
BBr Boron monobromide 1 Σ 677 521 -156 1.300
CaS Calcium sulfide 1 Σ 459 296 -163 1.549
SSO Disulfur monoxide 3 A' 380 291 -89 1.305
OPCl Phosphorus oxychloride 3 A' 492 241 -251 2.043
H3AlO3 Aluminum hydroxide 8 E' 655 364 -291 1.801
NCO isocyanato radical 1 Σ 1921 1496 -425 1.284
S2 Sulfur diatomic 1 Σg 720 557 -163 1.294
S2N2 Disulfur dinitride 6 B3u 474 324 -150 1.464
H2OH2O water dimer 8 A' 103 148 45 0.695
H2POH Phosphinous acid 9 A" 375 232 -143 1.619
Mg2 Magnesium diatomic 1 Σg 48 13 -35 3.678
ClOF3 Chlorine trifluoride oxide 1 A' 1222 616 -606 1.984
ClOF3 Chlorine trifluoride oxide 2 A' 694 511 -183 1.358
ClOF3 Chlorine trifluoride oxide 4 A' 482 323 -159 1.492
ClOF3 Chlorine trifluoride oxide 5 A' 319 245 -74 1.302
ClOF3 Chlorine trifluoride oxide 6 A' 224 140 -84 1.602
ClOF3 Chlorine trifluoride oxide 8 A" 499 348 -151 1.435
ClOF3 Chlorine trifluoride oxide 9 A" 412 293 -119 1.404
CHFCl Chlorofluoromethyl radical 6 A 540 351 -189 1.538
ZnCH3 Zinc monomethyl 6 E 315 612 297 0.515
NH2NN+ hydrazoic acid, protonated 6 A' 489 343 -146 1.426
H2CNCN cyanamide, methylene 3 A' 2208 2972 764 0.743
H2CNCN cyanamide, methylene 4 A' 1621 2200 579 0.737
ClSO Sulfur chloride oxide 1 A' 1163 765 -398 1.519
H2COO Dioxymethyl radical 6 A' 908 535 -373 1.696
NNS Nitrogen sulfide 2 Σ 752 464 -288 1.622
SNO Nitrogen oxide sulfide 1 A' 1527 455 -1072 3.354
ONNO NO dimer 1 A1 1868 395 -1473 4.727
ONNO NO dimer 5 B2 1789 681 -1108 2.628
SSCl2 Thiothionyl chloride 1 A' 699 518 -181 1.350
SSCl2 Thiothionyl chloride 2 A' 403 313 -90 1.288
SSCl2 Thiothionyl chloride 5 A" 377 293 -84 1.288
AlNC Aluminum isocyanide 3 Π 100 188 88 0.531
SFCl Sulfur chloride fluoride 2 A' 552 418 -134 1.319
SFCl Sulfur chloride fluoride 3 A' 277 197 -80 1.409
BrOO Bromine dioxide 1 A' 1487 1904 417 0.781
ZnCN Zinc monocyanide 3 Π 212 160 -52 1.323
HSO3 Hydroxysulfonyl radical 3 A 1296 844 -452 1.536
HSO3 Hydroxysulfonyl radical 4 A 1097 824 -273 1.332
HSO3 Hydroxysulfonyl radical 6 A 538 377 -161 1.426
NSO sulfinyl amidogen 1 A' 1202 922 -280 1.303