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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 CISD/6-31G
Calculated values were scaled by 0.9378.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 322 122 0.621
C2H6O2S Dimethyl sulfone 6 A1 1013 750 -263 1.351
C2H6O2S Dimethyl sulfone 8 A1 496 334 -162 1.483
C2H6O2S Dimethyl sulfone 9 A1 294 217 -77 1.352
C2H6O2S Dimethyl sulfone 13 A2 326 210 -116 1.555
C2H6O2S Dimethyl sulfone 19 B1 396 266 -130 1.490
C2H6O2S Dimethyl sulfone 20 B1 262 167 -95 1.569
C2H6O2S Dimethyl sulfone 27 B2 465 302 -163 1.542
C2H4+ Ethylene cation 4 torsion Au 84 -198 -282 -0.424
CH3CCH propyne 10 E 328 239 -89 1.372
CHONH2 formamide 12 torsion A" 289 462 173 0.625
CH3SCH3+ dimethyl sulfide cation 15 B1 172 101 -71 1.706
CH3COOCH3 methyl acetate 27 torsion A" 110 85 -25 1.287
C10H8 naphthalene 27 B2g 770 521 -249 1.479
CH3CH2CH2CH3 Butane 5 Ag 1442 416 -1026 3.467
CH3CH2CH2CH3 Butane 8 Ag 1151 818 -333 1.408
CH3CH2CH2CH3 Butane 36 Bu 271 2962 2691 0.091
CH2BrCH2Cl 1-bromo-2-chloroethane 1 A' 2960 183 -2777 16.217
CH2BrCH2Cl 1-bromo-2-chloroethane 2 A' 2960 227 -2733 13.031
CH2BrCH2Cl 1-bromo-2-chloroethane 3 A' 1446 583 -863 2.481
CH2BrCH2Cl 1-bromo-2-chloroethane 4 A' 1444 663 -781 2.179
CH2BrCH2Cl 1-bromo-2-chloroethane 8 A' 726 1466 740 0.495
CH2BrCH2Cl 1-bromo-2-chloroethane 9 A' 630 1471 841 0.428
CH2BrCH2Cl 1-bromo-2-chloroethane 10 A' 251 2989 2738 0.084
CH2BrCH2Cl 1-bromo-2-chloroethane 11 A' 202 2993 2791 0.067
CH2BrCH2Cl 1-bromo-2-chloroethane 12 A" 3010 104 -2906 29.009
CH2BrCH2Cl 1-bromo-2-chloroethane 13 A" 3010 748 -2262 4.026
CH2BrCH2Cl 1-bromo-2-chloroethane 14 A" 1259 939 -320 1.341
CH2BrCH2Cl 1-bromo-2-chloroethane 17 A" 763 3052 2289 0.250
CH2BrCH2Cl 1-bromo-2-chloroethane 18 A" 123 3072 2949 0.040
C3H6O 2-Propen-1-ol 24 A 188 97 -91 1.933
CH2ClCHO chloroacetaldehyde 15 torsion A 27 58 31 0.466
CH2ClCHO chloroacetaldehyde 15 A" 59 126 67 0.467
C3F6 hexafluoropropene 21 A" 60 26 -34 2.339
KCN Potassium cyanide 3 A' 139 102 -37 1.368
HOCN cyanic acid 5 A' 460 344 -116 1.338
C4H6O2 2,3-Butanedione 21 torsion Bg 240 114 -126 2.107
C4H2 Diacetylene 7 Πg 482 -648 -1130 -0.744
C4H2 Diacetylene 9 Πu 231 163 -68 1.418
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 974 -417 1.427
C2H3NO3 Oxamic acid 3 A' 2600 3489 889 0.745
C2H3NO3 Oxamic acid 16 A" 984 763 -221 1.290
C2H3NO3 Oxamic acid 17 A" 815 637 -178 1.280
C2H3NO3 Oxamic acid 21 A" 162 59 -103 2.725
C3H6O Oxetane 18 B1 90 36 -54 2.501
C3H6O Oxetane 23 B2 1228 940 -288 1.306
C3O2 Carbon suboxide 7 Πu 61 -93 -154 -0.659
HCNO fulminic acid 5 torsion Π 224 327 103 0.686
CH3OC2H5 Ethane, methoxy- 29 A" 248 187 -61 1.325
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 718 -2361 4.286
C5H8 1,4-Pentadiene 16 A 137 289 152 0.474
P(CH3)3 trimethylphosphine 22 E 259 174 -85 1.488
H2CS- thioformaldehyde anion 4 B1 450 163 -287 2.758
HCCCN Cyanoacetylene 6 Π 499 275 -224 1.813
CaO Calcium monoxide 1 Σ 723 531 -192 1.362
GeO2 Germanium dioxide 3 Πu 196 116 -79 1.683
LiOH lithium hydroxide 3 Π 257 449 192 0.572
SiF2+ Silicon difluoride cation 2 A1 350 250 -100 1.399
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 218 74 0.662
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 345 -111 1.322
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 100 -71 1.710
CCl2 dichloromethylene 3 B2 758 569 -189 1.332
CFCl2 dichlorofluoromethyl radical 2 A' 747 535 -212 1.396
FCO+ Carbonyl fluoride cation 3 Π 650 461 -189 1.412
HCCl Chloromethylene 3 A' 812 602 -210 1.348
C2H Ethynyl radical 3 torsion Π 372 580 209 0.640
CH3 Methyl radical 2 torsion A2" 606 469 -137 1.293
CNN Diazocarbene 3 Π 396 299 -97 1.323
SF6 Sulfur Hexafluoride 4 T1u 616 420 -196 1.466
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 234 393 159 0.596
HCCN cyanomethylene 5 Π 129 -491 -620 -0.262
SO2F2 Sulfuryl fluoride 1 A1 1269 872 -397 1.456
SO2F2 Sulfuryl fluoride 3 A1 544 361 -183 1.506
SO2F2 Sulfuryl fluoride 4 A1 385 250 -135 1.539
SO2F2 Sulfuryl fluoride 5 A2 388 239 -149 1.625
SO2F2 Sulfuryl fluoride 7 B1 539 326 -213 1.655
SO2F2 Sulfuryl fluoride 8 B2 1502 951 -551 1.579
SO2F2 Sulfuryl fluoride 9 B2 553 357 -196 1.550
H2CCCCH2 Butatriene 10 B2g 544 160 -384 3.406
HNCS Isothiocyanic acid 4 A' 615 381 -234 1.614
HNCS Isothiocyanic acid 5 A' 469 321 -148 1.463
HNCS Isothiocyanic acid 6 A" 539 377 -162 1.428
CH3SO2NH2 methanesulfonamide 12 A' 533 352 -181 1.515
CH3SO2NH2 methanesulfonamide 13 A' 493 319 -174 1.547
CH3SO2NH2 methanesulfonamide 14 A' 318 230 -88 1.383
CH3SO2NH2 methanesulfonamide 21 A" 429 294 -135 1.458
CBr Carbon monobromide 1 Σ 720 522 -198 1.379
CBr2 dibromomethylene 3 B2 660 500 -160 1.319
CH2Cl chloromethyl radical 4 B1 402 -176 -578 -2.283
HCP+ Phosphaethyne cation 3 Π 718 514 -204 1.397
SO2 Sulfur dioxide 1 A1 1151 897 -255 1.284
SO2 Sulfur dioxide 2 A1 518 389 -128 1.329
SO2 Sulfur dioxide 3 B2 1362 1046 -316 1.302
SO3 Sulfur trioxide 1 A1' 1065 762 -303 1.398
SO3 Sulfur trioxide 2 A2" 498 276 -222 1.806
SO3 Sulfur trioxide 3 E' 1391 973 -418 1.430
SO3 Sulfur trioxide 4 E' 530 342 -188 1.551
SeS- selenium monosulfide anion 1 Σ 466 353 -112 1.318
HClO4 perchloric acid 3 A' 1180 585 -595 2.016
HClO4 perchloric acid 4 A' 1038 551 -487 1.885
HClO4 perchloric acid 5 A' 711 434 -277 1.638
HClO4 perchloric acid 6 A' 569 265 -304 2.150
HClO4 perchloric acid 7 A' 548 249 -299 2.198
HClO4 perchloric acid 8 A' 405 204 -201 1.987
HClO4 perchloric acid 9 A" 1242 567 -675 2.189
HClO4 perchloric acid 10 A" 576 288 -288 2.002
HClO4 perchloric acid 11 A" 408 211 -197 1.937
HClO4 perchloric acid 12 A" 191 -144 -335 -1.329
BF3+ boron trifluoride cation 5 B2 1791 2354 563 0.761
NH3 Ammonia 2 torsion A1 950 711 -239 1.336
SOCl2 thionyl chloride 1 A' 1251 943 -308 1.327
SOCl2 thionyl chloride 2 A' 492 362 -130 1.357
SOCl2 thionyl chloride 3 A' 344 246 -98 1.398
SOCl2 thionyl chloride 4 A' 194 128 -66 1.520
SOCl2 thionyl chloride 6 A" 284 201 -83 1.416
H2O2 Hydrogen peroxide 4 torsion A 371 118 -253 3.152
Cl2 Chlorine diatomic 1 Σg 554 393 -161 1.409
HN3 hydrogen azide 6 A" 607 461 -146 1.318
HN3+ Hydrazoic acid cation 2 A' 1850 2320 470 0.797
HN3+ Hydrazoic acid cation 4 A' 850 581 -269 1.464
MgF2 Magnesium fluoride 3 Πu 165 115 -50 1.432
F2SO Thionyl Fluoride 1 A' 1335 990 -345 1.349
F2SO Thionyl Fluoride 3 A' 530 385 -146 1.379
F2SO Thionyl Fluoride 4 A' 378 262 -116 1.443
F2SO Thionyl Fluoride 6 A" 393 273 -119 1.437
FOOF Perfluoroperoxide 1 A 1210 848 -362 1.427
NF3 Nitrogen trifluoride 1 A1 1032 560 -472 1.842
NF3 Nitrogen trifluoride 3 E 907 416 -491 2.179
NF3 Nitrogen trifluoride 4 E 492 872 380 0.565
SF4 Sulfur tetrafluoride 3 A1 532 410 -122 1.298
SF4 Sulfur tetrafluoride 4 A1 228 104 -124 2.199
BeBr2 Beryllium bromide 3 Πu 207 319 112 0.648
ClF3 Chlorine trifluoride 3 A1 328 248 -80 1.321
ClF3 Chlorine trifluoride 4 B1 328 237 -91 1.387
ClF3 Chlorine trifluoride 6 B2 442 329 -113 1.342
HOCl+ hypochlorous acid cation 3 A' 830 615 -215 1.350
GeCl Germanium monochloride 1 Σ 403 313 -90 1.287
N2O Nitrous oxide 3 Π 589 353 -236 1.670
OClO- Chlorine dioxide anion 1 A1 790 499 -291 1.582
OClO- Chlorine dioxide anion 2 A1 418 226 -192 1.851
OClO- Chlorine dioxide anion 3 B2 823 608 -215 1.353
OClO Chlorine dioxide 1 A1 946 664 -282 1.424
OClO Chlorine dioxide 2 A1 448 281 -166 1.592
OClO Chlorine dioxide 3 B2 1110 700 -410 1.587
NO2+ Nitrogen dioxide cation 3 Πu 639 393 -246 1.626
SCl2 Sulfur dichloride 1 A1 525 394 -131 1.333
SCl2 Sulfur dichloride 2 A1 208 146 -62 1.424
SCl2 Sulfur dichloride 3 B2 535 401 -134 1.336
SF5 Sulfur pentafluoride 3 A1 554 353 -200 1.567
SF5 Sulfur pentafluoride 8 E 525 348 -177 1.508
SF5 Sulfur pentafluoride 9 E 387 223 -165 1.740
C3O Tricarbon monoxide 5 Π 109 57 -52 1.906
SiC2 Silicon dicarbide 3 B2 196 -260 -456 -0.757
C3 carbon trimer 3 Πu 63 -111 -175 -0.569
TiO Titanium monoxide 1 Σ 1000 1577 577 0.634
C4 Carbon tetramer 4 Πg 323 -390 -713 -0.829
C4 Carbon tetramer 5 Πu 160 78 -82 2.044
NCl nitrogen monochloride 1 Σ 817 612 -205 1.335
S3- Sulfur trimer anion 3 B2 594 -304 -898 -1.955
S3 Sulfur trimer 2 A1 281 464 183 0.605
TiO2 Titanium dioxide 1 A1 959 312 -647 3.074
H2S2 Disulfane 3 A 515 389 -125 1.323
H2S2 Disulfane 4 torsion A 417 313 -104 1.332
SeF4 Selenium tetrafluoride 4 A1 156 103 -53 1.516
AlCl Aluminum monochloride 1 Σ 478 370 -108 1.292
FSSF Difluorodisulfane 2 A 615 414 -201 1.485
FSSF Difluorodisulfane 3 A 301 195 -106 1.541
FSSF Difluorodisulfane 4 torsion A 183 123 -60 1.487
FSSF Difluorodisulfane 6 B 320 233 -87 1.373
KrF2 Krypton difluoride 1 Σg 449 323 -126 1.388
KrF2 Krypton difluoride 3 Πu 235 169 -66 1.393
SF5Cl sulfur chloropentafluoride 3 A1 603 454 -149 1.327
SF5Cl sulfur chloropentafluoride 4 A1 404 307 -97 1.315
SF5Cl sulfur chloropentafluoride 5 B1 504 336 -168 1.499
SF5Cl sulfur chloropentafluoride 9 E 592 395 -198 1.501
SF5Cl sulfur chloropentafluoride 10 E 441 293 -147 1.502
SF5Cl sulfur chloropentafluoride 11 E 273 181 -92 1.505
SF2 sulfur difluoride 2 A1 355 262 -93 1.355
H3PO Phosphine oxide 3 A1 1144 841 -303 1.360
HSSSH trisulfane 5 A' 240 157 -83 1.532
BrCl Bromine monochloride 1 Σ 441 325 -116 1.356
PF2 Phosphorus difluoride 2 A1 366 284 -82 1.289
HSiCl Chlorosilylene 3 A' 523 402 -120 1.299
SiCl Clorosilylidyne 1 Σ 531 403 -129 1.319
NBr nitrogen monobromide 1 Σ 682 469 -213 1.455
H3O+ hydronium cation 2 A1 954 498 -456 1.915
ZnH2 Zinc hydride 3 Πu 633 474 -159 1.335
SBr2 Sulfur dibromide 1 A1 405 311 -94 1.301
HS2 Thiosulfeno radical 3 A' 596 449 -147 1.328
ClONO2 Chlorine nitrate 9 torsion A" 124 94 -29 1.313
ClO Monochlorine monoxide 1 Σ 843 647 -195 1.302
BrO Bromine monoxide 1 Σ 716 557 -159 1.285
CHBr bromomethylene 3 A' 676 508 -168 1.330
AsCl Arsenic monochloride 1 Σ 439 310 -129 1.416
CH2CS Thioketene 6 B1 414 323 -91 1.281
B4H10 Tetraborane(10) 11 A1 785 533 -252 1.473
B4H10 Tetraborane(10) 12 A1 559 226 -333 2.469
B4H10 Tetraborane(10) 19 A2 662 423 -239 1.566
FSN Thiazyl fluoride 1 A' 1372 1061 -311 1.293
BH3PH3 borane phosphine 5 A1 572 364 -208 1.573
B5H9 pentaborane9 13 B1 240 621 381 0.387
B5H9 pentaborane9 16 B2 1036 769 -267 1.347
B5H9 pentaborane9 18 B2 600 426 -174 1.407
B5H9 pentaborane9 22 E 1409 1082 -327 1.302
BBr Boron monobromide 1 Σ 677 519 -159 1.306
CaS Calcium sulfide 1 Σ 459 296 -162 1.548
SSO Disulfur monoxide 3 A' 380 285 -95 1.332
OPCl Phosphorus oxychloride 3 A' 492 239 -253 2.058
H3AlO3 Aluminum hydroxide 8 E' 655 365 -290 1.793
S2 Sulfur diatomic 1 Σg 720 552 -168 1.305
S2N2 Disulfur dinitride 6 B3u 474 314 -160 1.508
H2POH Phosphinous acid 9 A" 375 231 -144 1.623
Mg2 Magnesium diatomic 1 Σg 48 13 -35 3.717
ClOF3 Chlorine trifluoride oxide 1 A' 1222 614 -608 1.992
ClOF3 Chlorine trifluoride oxide 4 A' 482 323 -159 1.493
ClOF3 Chlorine trifluoride oxide 5 A' 319 242 -77 1.318
ClOF3 Chlorine trifluoride oxide 6 A' 224 140 -84 1.597
ClOF3 Chlorine trifluoride oxide 8 A" 499 342 -157 1.458
ClOF3 Chlorine trifluoride oxide 9 A" 412 294 -118 1.400
CHFCl Chlorofluoromethyl radical 6 A 540 350 -190 1.542
ZnCH3 Zinc monomethyl 6 E 315 613 298 0.514
NH2NN+ hydrazoic acid, protonated 6 A' 489 350 -139 1.395
H2CNCN cyanamide, methylene 3 A' 2208 2976 768 0.742
H2CNCN cyanamide, methylene 4 A' 1621 2193 572 0.739
ClSO Sulfur chloride oxide 1 A' 1163 713 -449 1.630
H2COO Dioxymethyl radical 6 A' 908 545 -363 1.665
NNS Nitrogen sulfide 2 Σ 752 473 -279 1.589
SNO Nitrogen oxide sulfide 1 A' 1527 452 -1075 3.376
ONNO NO dimer 1 A1 1868 403 -1465 4.637
ONNO NO dimer 5 B2 1789 681 -1108 2.627
SSCl2 Thiothionyl chloride 1 A' 699 512 -187 1.366
AlNC Aluminum isocyanide 3 Π 100 188 88 0.532
SFCl Sulfur chloride fluoride 2 A' 552 416 -136 1.327
SFCl Sulfur chloride fluoride 3 A' 277 195 -82 1.422
ZnCN Zinc monocyanide 3 Π 212 161 -51 1.314
HSO3 Hydroxysulfonyl radical 3 A 1296 816 -481 1.589
HSO3 Hydroxysulfonyl radical 4 A 1097 771 -326 1.423
HSO3 Hydroxysulfonyl radical 6 A 538 373 -165 1.444
NSO sulfinyl amidogen 1 A' 1202 849 -353 1.416
NSO sulfinyl amidogen 2 A' 1010 787 -223 1.283