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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 MP3=FULL/3-21G
Calculated values were scaled by 1.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 373 173 0.536
C2H6O2S Dimethyl sulfone 8 A1 496 412 -84 1.203
C2H6O2S Dimethyl sulfone 13 A2 326 211 -115 1.543
C2H6O2S Dimethyl sulfone 19 B1 396 289 -107 1.369
C2H6O2S Dimethyl sulfone 20 B1 262 176 -86 1.489
C2H6O2S Dimethyl sulfone 27 B2 465 326 -139 1.428
HCN+ hydrogen cyanide cation 1 Σ 3050 3783 733 0.806
HCN+ hydrogen cyanide cation 2 Σ 1800 2922 1122 0.616
CH3SH+ Methanethiol cation 8 A' 687 551 -136 1.248
CH2I2 Diiodomethane 3 A1 704 476 -228 1.480
CH2I2 Diiodomethane 4 A1 285 120 -165 2.376
CH2I2 Diiodomethane 9 B2 738 606 -132 1.218
CH3SCH3+ dimethyl sulfide cation 6 A1 678 559 -119 1.213
CH3SCH3+ dimethyl sulfide cation 15 B1 172 109 -63 1.578
C10H8 naphthalene 27 B2g 770 600 -170 1.284
CH3CH2CH2CH3 Butane 5 Ag 1442 435 -1007 3.315
CH3CH2CH2CH3 Butane 7 Ag 1361 843 -518 1.614
CH3CH2CH2CH3 Butane 30 Bu 1461 3065 1604 0.477
CH3CH2CH2CH3 Butane 35 Bu 964 3131 2167 0.308
CHSNH2 thioformamide 12 A" 393 564 171 0.696
C3F6 hexafluoropropene 21 A" 60 -11 -71 -5.603
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1026 -365 1.355
CH2FCH2CH3 1-Fluoropropane 22 A" 890 1325 435 0.672
F2CCCF2 tetrafluoroallene 11 E 90 74 -16 1.218
C3O2 Carbon suboxide 7 Πu 61 30 -31 2.036
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 759 -2320 4.057
HCCBr bromoacetylene 5 Π 295 428 133 0.690
C2H4F2 1,2-difluoroethane 18 Bu 295 241 -54 1.223
H2CS- thioformaldehyde anion 4 B1 450 -135 -585 -3.346
CH2ClCCCl 1,3-dichloropropyne 14 A" 337 561 224 0.601
LiOH lithium hydroxide 3 Π 257 479 223 0.535
CFCl chlorofluoromethylene 2 A' 753 622 -131 1.211
CFCl chlorofluoromethylene 3 A' 447 353 -94 1.268
CFCl2 dichlorofluoromethyl radical 2 A' 747 535 -212 1.396
CH2NH+ Methanimine cation 4 A' 1370 1812 442 0.756
CN Cyano radical 1 Σ 2042 2453 410 0.833
C2H Ethynyl radical 2 Σ 1841 2276 436 0.809
C2H Ethynyl radical 3 torsion Π 372 771 400 0.482
SF6 Sulfur Hexafluoride 4 T1u 616 487 -128 1.263
SF6 Sulfur Hexafluoride 5 T2g 525 412 -113 1.275
SF6 Sulfur Hexafluoride 6 T2u 347 271 -76 1.279
CH3SO2NH2 methanesulfonamide 12 A' 533 424 -109 1.258
CH3SO2NH2 methanesulfonamide 13 A' 493 358 -135 1.378
CH3SO2NH2 methanesulfonamide 14 A' 318 261 -57 1.220
CH3SO2NH2 methanesulfonamide 21 A" 429 317 -112 1.353
CH2Cl chloromethyl radical 4 B1 402 -359 -761 -1.119
HNC+ hydrogen isocyanide cation 3 Π 578 830 252 0.696
SO3 Sulfur trioxide 2 A2" 498 293 -205 1.700
SO3 Sulfur trioxide 4 E' 530 414 -116 1.280
H2O2 Hydrogen peroxide 4 torsion A 371 111 -260 3.344
HN3+ Hydrazoic acid cation 2 A' 1850 3075 1225 0.602
HN3+ Hydrazoic acid cation 4 A' 850 541 -309 1.572
SF4 Sulfur tetrafluoride 4 A1 228 128 -100 1.781
CaBr2 Calcium dibromide 3 Πu 72 46 -26 1.577
SiBr4 Silicon tetrabromide 1 A1 249 206 -43 1.206
ClF3 Chlorine trifluoride 1 A1 752 528 -224 1.425
ClF3 Chlorine trifluoride 2 A1 529 385 -144 1.374
ClF3 Chlorine trifluoride 3 A1 328 271 -57 1.210
ClF3 Chlorine trifluoride 4 B1 328 231 -97 1.419
ClF3 Chlorine trifluoride 6 B2 442 335 -107 1.321
HOCl+ hypochlorous acid cation 3 A' 830 551 -279 1.506
N2O Nitrous oxide 2 Σ 1285 1053 -232 1.221
N2O Nitrous oxide 3 Π 589 469 -120 1.255
O3 Ozone 3 B2 1042 2238 1196 0.466
OClO- Chlorine dioxide anion 1 A1 790 476 -314 1.660
OClO- Chlorine dioxide anion 2 A1 418 238 -180 1.753
OClO- Chlorine dioxide anion 3 B2 823 646 -177 1.274
NO Nitric oxide 1 Σ 1876 3664 1788 0.512
NO2+ Nitrogen dioxide cation 3 Πu 639 472 -167 1.353
C3O Tricarbon monoxide 5 Π 109 61 -48 1.784
NaO2 Sodium superoxide 3 B2 333 510 177 0.653
FO Oxygen monofluoride 1 Σ 1033 2103 1070 0.491
C3 carbon trimer 3 Πu 63 -162 -226 -0.391
C4 Carbon tetramer 4 Πg 323 -228 -551 -1.420
C4 Carbon tetramer 5 Πu 160 114 -46 1.409
S3 Sulfur trimer 2 A1 281 468 187 0.600
NI3 Nitrogen triiodide 3 E 354 590 236 0.600
H2S2 Disulfane 3 A 515 411 -104 1.253
H2S2 Disulfane 4 torsion A 417 314 -103 1.328
SeF4 Selenium tetrafluoride 4 A1 156 122 -34 1.275
SiH3Cl chlorosilane 3 A1 551 456 -95 1.209
XeF2 Xenon difluoride 1 Σg 517 352 -165 1.469
XeF4 Xenon tetrafluoride 1 A1g 554 347 -207 1.597
XeF4 Xenon tetrafluoride 2 A2u 291 239 -52 1.216
XeF4 Xenon tetrafluoride 3 B1g 524 369 -155 1.421
XeF4 Xenon tetrafluoride 4 B2g 218 170 -48 1.280
XeF4 Xenon tetrafluoride 5 B2u 216 151 -65 1.429
SiH2D2 silane-d2 6 B1 2183 1582 -601 1.380
SiH2D2 silane-d2 8 B2 1601 2190 589 0.731
BrCl Bromine monochloride 1 Σ 441 365 -76 1.208
H3O+ hydronium cation 2 A1 954 346 -608 2.756
SiBr Silicon monobromide 1 Σ 421 344 -78 1.226
SiBr+ Silicon monobromide cation 1 Σ 532 430 -102 1.238
AsCl Arsenic monochloride 1 Σ 439 364 -75 1.205
BH3PH3 borane phosphine 5 A1 572 374 -198 1.527
B5H9 pentaborane9 13 B1 240 651 411 0.369
B5H9 pentaborane9 16 B2 1036 807 -229 1.284
B5H9 pentaborane9 18 B2 600 461 -139 1.302
B5H9 pentaborane9 22 E 1409 1143 -266 1.232
CaS Calcium sulfide 1 Σ 459 320 -139 1.434
OPCl Phosphorus oxychloride 3 A' 492 249 -243 1.975
H3AlO3 Aluminum hydroxide 8 E' 655 517 -138 1.268
S2 Sulfur diatomic 1 Σg 720 539 -181 1.335
S2N2 Disulfur dinitride 6 B3u 474 311 -162 1.522
H2OH2O water dimer 6 A' 311 513 202 0.606
H2OH2O water dimer 7 A' 143 269 126 0.531
H2OH2O water dimer 8 A' 103 215 112 0.479
H2OH2O water dimer 10 A" 523 826 303 0.633
H2OH2O water dimer 11 A" 108 221 113 0.490
H2OH2O water dimer 12 A" 88 140 52 0.629
ClOF3 Chlorine trifluoride oxide 1 A' 1222 812 -410 1.506
ClOF3 Chlorine trifluoride oxide 2 A' 694 483 -211 1.436
ClOF3 Chlorine trifluoride oxide 3 A' 489 376 -113 1.301
ClOF3 Chlorine trifluoride oxide 4 A' 482 339 -143 1.421
ClOF3 Chlorine trifluoride oxide 5 A' 319 229 -90 1.396
ClOF3 Chlorine trifluoride oxide 6 A' 224 148 -76 1.514
ClOF3 Chlorine trifluoride oxide 8 A" 499 342 -157 1.460
ClOF3 Chlorine trifluoride oxide 9 A" 412 302 -110 1.364
CHFCl Chlorofluoromethyl radical 6 A 540 347 -193 1.556
NH2NN+ hydrazoic acid, protonated 6 A' 489 308 -181 1.590
H2CNCN cyanamide, methylene 3 A' 2208 3118 910 0.708
H2CNCN cyanamide, methylene 4 A' 1621 2356 735 0.688
ClSO Sulfur chloride oxide 1 A' 1163 806 -357 1.443
H2COO Dioxymethyl radical 6 A' 908 641 -267 1.417
SNO Nitrogen oxide sulfide 3 A' 792 450 -343 1.762
ONNO NO dimer 2 A1 239 343 104 0.697
ONNO NO dimer 3 A1 135 305 171 0.440
ONNO NO dimer 4 torsion A2 117 214 97 0.547
ONNO NO dimer 6 B2 429 682 253 0.629
INO Nitrosyl iodide 2 A' 216 494 278 0.437
INO Nitrosyl iodide 3 A' 470 223 -247 2.105
SSCl2 Thiothionyl chloride 1 A' 699 555 -144 1.259
SSCl2 Thiothionyl chloride 2 A' 403 317 -86 1.272
SSCl2 Thiothionyl chloride 5 A" 377 276 -101 1.367
SFCl Sulfur chloride fluoride 2 A' 552 418 -134 1.321
SFCl Sulfur chloride fluoride 3 A' 277 192 -85 1.442
ClONO chlorine nitrite 4 A' 406 608 202 0.668
ZnCN Zinc monocyanide 3 Π 212 309 97 0.685
SiH5+ Silane, protonated 1 A' 3694 4215 521 0.876
NSO sulfinyl amidogen 2 A' 1010 797 -213 1.266