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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/3-21G
Calculated values were scaled by 0.9413.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 353 153 0.567
C2H6O2S Dimethyl sulfone 13 A2 326 207 -119 1.576
C2H6O2S Dimethyl sulfone 19 B1 396 278 -118 1.424
C2H6O2S Dimethyl sulfone 20 B1 262 168 -94 1.556
C2H6O2S Dimethyl sulfone 27 B2 465 317 -148 1.468
C2H4+ Ethylene cation 4 torsion Au 84 -248 -332 -0.339
CH3SH+ Methanethiol cation 8 A' 687 504 -183 1.364
CH2I2 Diiodomethane 3 A1 704 450 -254 1.566
CH2I2 Diiodomethane 4 A1 285 114 -171 2.507
CH2I2 Diiodomethane 9 B2 738 572 -166 1.290
CHONH2 formamide 12 torsion A" 289 428 139 0.674
HNCO Isocyanic acid 4 A' 777 573 -203 1.355
CH3SCH3+ dimethyl sulfide cation 6 A1 678 520 -158 1.304
CH3SCH3+ dimethyl sulfide cation 15 B1 172 103 -69 1.677
CH3CH2CH2CH3 Butane 5 Ag 1442 415 -1027 3.476
CH3CH2CH2CH3 Butane 7 Ag 1361 805 -556 1.690
CH3CH2CH2CH3 Butane 35 Bu 964 2982 2018 0.323
CH2BrCH2Cl 1-bromo-2-chloroethane 1 A' 2960 183 -2777 16.165
CH2BrCH2Cl 1-bromo-2-chloroethane 2 A' 2960 228 -2732 12.991
CH2BrCH2Cl 1-bromo-2-chloroethane 3 A' 1446 604 -842 2.394
CH2BrCH2Cl 1-bromo-2-chloroethane 4 A' 1444 665 -779 2.172
CH2BrCH2Cl 1-bromo-2-chloroethane 5 A' 1284 1001 -283 1.283
CH2BrCH2Cl 1-bromo-2-chloroethane 8 A' 726 1482 756 0.490
CH2BrCH2Cl 1-bromo-2-chloroethane 9 A' 630 1486 856 0.424
CH2BrCH2Cl 1-bromo-2-chloroethane 10 A' 251 3007 2756 0.083
CH2BrCH2Cl 1-bromo-2-chloroethane 11 A' 202 3014 2812 0.067
CH2BrCH2Cl 1-bromo-2-chloroethane 12 A" 3010 103 -2907 29.101
CH2BrCH2Cl 1-bromo-2-chloroethane 13 A" 3010 749 -2261 4.017
CH2BrCH2Cl 1-bromo-2-chloroethane 14 A" 1259 928 -331 1.357
CH2BrCH2Cl 1-bromo-2-chloroethane 17 A" 763 3065 2302 0.249
CH2BrCH2Cl 1-bromo-2-chloroethane 18 A" 123 3087 2964 0.040
C3H6O 2-Propen-1-ol 24 A 188 92 -96 2.036
CH2ClCHO chloroacetaldehyde 15 torsion A 27 75 48 0.361
CH2ClCHO chloroacetaldehyde 15 A" 59 149 90 0.396
C2H2O2 Ethanedial 7 torsion Au 127 191 64 0.666
C3F6 hexafluoropropene 21 A" 60 7 -53 8.617
C2H2N4 sym-tetrazine 13 B2u 883 551 -332 1.601
C4H6O2 2,3-Butanedione 16 torsion Au 48 73 25 0.660
C4H6O2 2,3-Butanedione 21 torsion Bg 240 100 -140 2.395
C4H2 Diacetylene 7 Πg 482 -536 -1018 -0.899
C4H2 Diacetylene 9 Πu 231 160 -71 1.447
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 978 -413 1.422
C2H3NO3 Oxamic acid 3 A' 2600 3451 851 0.753
C2H3NO3 Oxamic acid 21 A" 162 105 -57 1.537
C3H6O Oxetane 23 B2 1228 952 -276 1.290
C3O2 Carbon suboxide 7 Πu 61 87 26 0.697
HCNO fulminic acid 3 Σ 1254 939 -315 1.335
HCNO fulminic acid 5 torsion Π 224 488 263 0.460
Zn(CH3)2 dimethyl zinc 11 E' 134 -84 -218 -1.603
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 728 -2351 4.229
C5H8 1,4-Pentadiene 16 A 137 300 163 0.457
P(CH3)3 trimethylphosphine 22 E 259 179 -80 1.447
CH3SSCH3 Disulfide, dimethyl 13 torsion A 117 73 -44 1.594
H2CS- thioformaldehyde anion 4 B1 450 -69 -519 -6.552
CH2ClCCCl 1,3-dichloropropyne 14 A" 337 560 223 0.602
CaO Calcium monoxide 1 Σ 723 535 -188 1.351
GeO2 Germanium dioxide 3 Πu 196 -92 -287 -2.132
LiOH lithium hydroxide 3 Π 257 444 187 0.578
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 225 81 0.641
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 347 -109 1.314
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 112 -59 1.524
CCl2 dichloromethylene 1 A1 730 569 -161 1.282
CCl2 dichloromethylene 3 B2 758 550 -208 1.377
CFCl chlorofluoromethylene 2 A' 753 586 -167 1.284
CFCl chlorofluoromethylene 3 A' 447 334 -113 1.337
CFCl2 dichlorofluoromethyl radical 2 A' 747 509 -238 1.467
FCO+ Carbonyl fluoride cation 3 Π 650 474 -176 1.370
HCCl Chloromethylene 3 A' 812 575 -237 1.412
C2H Ethynyl radical 3 torsion Π 372 608 237 0.611
SF6 Sulfur Hexafluoride 4 T1u 616 481 -134 1.279
SF6 Sulfur Hexafluoride 5 T2g 525 406 -119 1.292
SF6 Sulfur Hexafluoride 6 T2u 347 269 -78 1.291
CH2OH Hydroxymethyl radical 9 torsion A 234 404 170 0.579
HCCN cyanomethylene 5 Π 129 -187 -316 -0.689
SO2F2 Sulfuryl fluoride 3 A1 544 419 -125 1.299
SO2F2 Sulfuryl fluoride 4 A1 385 292 -93 1.320
SO2F2 Sulfuryl fluoride 5 A2 388 287 -101 1.352
SO2F2 Sulfuryl fluoride 7 B1 539 375 -164 1.438
SO2F2 Sulfuryl fluoride 8 B2 1502 1153 -349 1.303
SO2F2 Sulfuryl fluoride 9 B2 553 411 -142 1.347
CH3SO2NH2 methanesulfonamide 12 A' 533 405 -128 1.315
CH3SO2NH2 methanesulfonamide 13 A' 493 350 -143 1.410
CH3SO2NH2 methanesulfonamide 21 A" 429 310 -119 1.384
CCl+ carbon monochloride cation 1 Σ 1165 836 -329 1.394
CBr Carbon monobromide 1 Σ 720 558 -162 1.290
CH2Cl chloromethyl radical 4 B1 402 -305 -707 -1.318
TeO2 Tellurium Dioxide 1 A1 823 278 -545 2.965
SO3 Sulfur trioxide 2 A2" 498 305 -193 1.635
SO3 Sulfur trioxide 4 E' 530 401 -129 1.320
HClO4 perchloric acid 3 A' 1180 711 -469 1.660
HClO4 perchloric acid 4 A' 1038 620 -418 1.675
HClO4 perchloric acid 5 A' 711 515 -196 1.379
HClO4 perchloric acid 6 A' 569 324 -245 1.755
HClO4 perchloric acid 7 A' 548 304 -244 1.802
HClO4 perchloric acid 8 A' 405 234 -171 1.734
HClO4 perchloric acid 9 A" 1242 723 -519 1.717
HClO4 perchloric acid 10 A" 576 341 -235 1.687
HClO4 perchloric acid 11 A" 408 255 -153 1.598
HClO4 perchloric acid 12 A" 191 -245 -436 -0.779
BF3+ boron trifluoride cation 5 B2 1791 2990 1199 0.599
SOCl2 thionyl chloride 2 A' 492 368 -124 1.337
SOCl2 thionyl chloride 3 A' 344 245 -99 1.403
SOCl2 thionyl chloride 4 A' 194 118 -76 1.647
SOCl2 thionyl chloride 6 A" 284 199 -85 1.429
H2O2 Hydrogen peroxide 4 torsion A 371 111 -260 3.328
O2+ diatomic oxygen cation 1 Σg 1873 1344 -529 1.393
Cl2 Chlorine diatomic 1 Σg 554 403 -151 1.374
HN3+ Hydrazoic acid cation 2 A' 1850 2678 828 0.691
HN3+ Hydrazoic acid cation 4 A' 850 486 -364 1.749
MgF2 Magnesium fluoride 3 Πu 165 128 -37 1.285
F2SO Thionyl Fluoride 4 A' 378 296 -82 1.276
FOOF Perfluoroperoxide 4 torsion A 202 135 -67 1.497
FOOF Perfluoroperoxide 5 B 614 977 363 0.629
NF3 Nitrogen trifluoride 1 A1 1032 544 -488 1.897
NF3 Nitrogen trifluoride 2 A1 647 946 299 0.684
NF3 Nitrogen trifluoride 3 E 907 408 -499 2.224
NF3 Nitrogen trifluoride 4 E 492 946 454 0.520
SF4 Sulfur tetrafluoride 4 A1 228 134 -94 1.697
BeBr2 Beryllium bromide 3 Πu 207 158 -49 1.312
BeF2 Beryllium fluoride 3 Πu 343 259 -83 1.322
FNO Nitrosyl fluoride 1 A' 1844 1443 -401 1.278
IBr Iodine monobromide 1 Σ 267 208 -59 1.282
CaBr2 Calcium dibromide 3 Πu 72 43 -29 1.681
PBr3 Phosphorus tribromide 2 A1 162 121 -41 1.335
PBr3 Phosphorus tribromide 4 E 116 89 -27 1.310
ClF3 Chlorine trifluoride 4 B1 328 249 -79 1.317
ClF3 Chlorine trifluoride 6 B2 442 339 -103 1.306
HOCl+ hypochlorous acid cation 3 A' 830 628 -202 1.322
ICl Iodine monochloride 1 Σ 381 294 -87 1.296
N2O Nitrous oxide 2 Σ 1285 984 -301 1.306
O3 Ozone 3 B2 1042 1495 453 0.697
OClO- Chlorine dioxide anion 1 A1 790 434 -356 1.821
OClO- Chlorine dioxide anion 2 A1 418 219 -199 1.913
OClO- Chlorine dioxide anion 3 B2 823 579 -244 1.421
OClO Chlorine dioxide 1 A1 946 632 -314 1.497
OClO Chlorine dioxide 2 A1 448 293 -155 1.530
OClO Chlorine dioxide 3 B2 1110 722 -388 1.537
NO2+ Nitrogen dioxide cation 3 Πu 639 485 -154 1.317
S8 Octasulfur 2 A1 218 157 -61 1.391
S8 Octasulfur 4 B2 243 185 -58 1.314
S8 Octasulfur 6 E1 191 140 -51 1.360
S8 Octasulfur 8 E2 152 118 -34 1.287
S8 Octasulfur 9 E2 56 42 -14 1.328
S8 Octasulfur 11 E3 248 177 -71 1.404
N2O3 Dinitrogen trioxide 6 A' 241 363 122 0.664
N2O3 Dinitrogen trioxide 9 torsion A" 63 151 88 0.417
SCl2 Sulfur dichloride 1 A1 525 396 -129 1.326
SCl2 Sulfur dichloride 2 A1 208 138 -70 1.505
SCl2 Sulfur dichloride 3 B2 535 405 -130 1.321
SF5 Sulfur pentafluoride 3 A1 554 425 -129 1.304
SF5 Sulfur pentafluoride 8 E 525 403 -122 1.304
SF5 Sulfur pentafluoride 9 E 387 252 -135 1.534
SiC2 Silicon dicarbide 3 B2 196 -179 -376 -1.095
C3 carbon trimer 3 Πu 63 -91 -155 -0.696
TiO Titanium monoxide 1 Σ 1000 1436 436 0.696
C4 Carbon tetramer 4 Πg 323 -153 -476 -2.114
C4 Carbon tetramer 5 Πu 160 114 -46 1.398
NCl nitrogen monochloride 1 Σ 817 598 -219 1.366
S3- Sulfur trimer anion 3 B2 594 -464 -1058 -1.281
S3 Sulfur trimer 2 A1 281 439 158 0.641
NI3 Nitrogen triiodide 3 E 354 561 207 0.631
TiO2 Titanium dioxide 1 A1 959 336 -623 2.853
H2S2 Disulfane 3 A 515 390 -125 1.320
H2S2 Disulfane 4 torsion A 417 300 -118 1.393
SeF4 Selenium tetrafluoride 4 A1 156 122 -34 1.279
SiH3Cl chlorosilane 3 A1 551 429 -122 1.286
HSiBr monobromosilylene 3 A' 413 317 -96 1.303
FSSF Difluorodisulfane 2 A 615 377 -238 1.633
FSSF Difluorodisulfane 3 A 301 175 -126 1.716
FSSF Difluorodisulfane 4 torsion A 183 116 -67 1.572
FSSF Difluorodisulfane 6 B 320 210 -110 1.523
XeF2 Xenon difluoride 1 Σg 517 376 -141 1.374
XeF4 Xenon tetrafluoride 5 B2u 216 154 -62 1.400
XeF4 Xenon tetrafluoride 7 Eu 161 121 -40 1.330
NH2- amino anion 1 A1 3122 2476 -646 1.261
NH2- amino anion 3 B2 3190 2504 -686 1.274
KrF2 Krypton difluoride 1 Σg 449 291 -158 1.541
KrF2 Krypton difluoride 3 Πu 235 172 -63 1.368
SiH2D2 silane-d2 6 B1 2183 1477 -706 1.478
SiH2D2 silane-d2 8 B2 1601 2044 443 0.783
SF5Cl sulfur chloropentafluoride 4 A1 404 303 -101 1.332
SF5Cl sulfur chloropentafluoride 5 B1 504 377 -127 1.336
SF5Cl sulfur chloropentafluoride 9 E 592 443 -149 1.338
SF5Cl sulfur chloropentafluoride 10 E 441 320 -120 1.376
SF5Cl sulfur chloropentafluoride 11 E 273 180 -93 1.518
HSSSH trisulfane 5 A' 240 148 -92 1.623
BrCl Bromine monochloride 1 Σ 441 340 -101 1.296
HSiCl Chlorosilylene 3 A' 523 395 -128 1.323
SiCl Clorosilylidyne 1 Σ 531 397 -134 1.338
H3O+ hydronium cation 2 A1 954 301 -653 3.167
ZnH2 Zinc hydride 2 Σu 1889 1461 -429 1.294
ZnH2 Zinc hydride 3 Πu 633 46 -587 13.756
SeCl2 Selenium Dichloride 2 A1 153 115 -38 1.331
HS2 Thiosulfeno radical 3 A' 596 455 -141 1.311
ClONO2 Chlorine nitrate 9 torsion A" 124 94 -29 1.311
SiBr Silicon monobromide 1 Σ 421 320 -101 1.316
SiBr+ Silicon monobromide cation 1 Σ 532 394 -138 1.349
AsCl Arsenic monochloride 1 Σ 439 330 -109 1.330
B4H10 Tetraborane(10) 11 A1 785 541 -244 1.451
B4H10 Tetraborane(10) 12 A1 559 248 -311 2.250
B4H10 Tetraborane(10) 19 A2 662 418 -244 1.585
FSN Thiazyl fluoride 1 A' 1372 1057 -315 1.298
BH3PH3 borane phosphine 5 A1 572 335 -237 1.706
AlCN Aluminum monocyanide 3 Π 132 248 116 0.532
B5H9 pentaborane9 13 B1 240 618 378 0.388
B5H9 pentaborane9 16 B2 1036 778 -258 1.332
B5H9 pentaborane9 18 B2 600 437 -163 1.373
B5H9 pentaborane9 22 E 1409 1095 -314 1.287
BBr Boron monobromide 1 Σ 677 497 -181 1.363
CaS Calcium sulfide 1 Σ 459 302 -157 1.521
SSO Disulfur monoxide 2 A' 679 516 -163 1.315
SSO Disulfur monoxide 3 A' 380 277 -103 1.370
OPCl Phosphorus oxychloride 3 A' 492 234 -258 2.100
H3AlO3 Aluminum hydroxide 8 E' 655 474 -181 1.383
SeBr2 Selenium dibromide 2 A1 105 79 -26 1.327
S2 Sulfur diatomic 1 Σg 720 514 -206 1.400
S2N2 Disulfur dinitride 6 B3u 474 302 -172 1.569
H2OH2O water dimer 6 A' 311 485 174 0.642
H2OH2O water dimer 7 A' 143 253 110 0.566
H2OH2O water dimer 8 A' 103 202 99 0.509
H2OH2O water dimer 10 A" 523 780 257 0.671
H2OH2O water dimer 11 A" 108 208 100 0.519
H2OH2O water dimer 12 A" 88 133 45 0.664
H2POH Phosphinous acid 9 A" 375 214 -162 1.756
Mg2 Magnesium diatomic 1 Σg 48 26 -21 1.814
ClOF3 Chlorine trifluoride oxide 1 A' 1222 657 -565 1.861
ClOF3 Chlorine trifluoride oxide 4 A' 482 351 -131 1.372
ClOF3 Chlorine trifluoride oxide 6 A' 224 158 -66 1.422
ClOF3 Chlorine trifluoride oxide 8 A" 499 361 -138 1.382
ClOF3 Chlorine trifluoride oxide 9 A" 412 310 -102 1.328
CHFCl Chlorofluoromethyl radical 6 A 540 329 -211 1.641
C5H6 Propellane 9 A2" 615 466 -149 1.319
ZnCH3 Zinc monomethyl 6 E 315 602 287 0.523
NH2NN+ hydrazoic acid, protonated 6 A' 489 271 -218 1.806
H2CNCN cyanamide, methylene 3 A' 2208 2973 765 0.743
H2CNCN cyanamide, methylene 4 A' 1621 2222 601 0.730
ClSO Sulfur chloride oxide 1 A' 1163 773 -390 1.505
H2COO Dioxymethyl radical 6 A' 908 612 -296 1.483
NNS Nitrogen sulfide 2 Σ 752 536 -216 1.403
SNO Nitrogen oxide sulfide 1 A' 1527 419 -1108 3.643
ONNO NO dimer 1 A1 1868 482 -1387 3.880
ONNO NO dimer 5 B2 1789 727 -1062 2.461
INO Nitrosyl iodide 2 A' 216 488 272 0.442
INO Nitrosyl iodide 3 A' 470 232 -238 2.022
SSCl2 Thiothionyl chloride 1 A' 699 476 -223 1.470
AlNC Aluminum isocyanide 3 Π 100 190 90 0.527
SFCl Sulfur chloride fluoride 2 A' 552 408 -144 1.354
SFCl Sulfur chloride fluoride 3 A' 277 187 -90 1.482
ClONO chlorine nitrite 4 A' 406 595 189 0.682
BrOO Bromine dioxide 1 A' 1487 1060 -427 1.403
HSO3 Hydroxysulfonyl radical 3 A 1296 914 -382 1.418
HSO3 Hydroxysulfonyl radical 4 A 1097 728 -369 1.508
ONONO Nitrosyl nitrite 9 B2 380 623 243 0.610
NSO sulfinyl amidogen 1 A' 1202 937 -265 1.283