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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 wB97X-D/SDD
Calculated values were scaled by 1.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 331 131 0.604
CH3SOCH3 Dimethyl sulfoxide 9 A' 1006 750 -256 1.341
CH3SOCH3 Dimethyl sulfoxide 11 A' 382 314 -68 1.218
CH3SOCH3 Dimethyl sulfoxide 12 A' 308 254 -54 1.212
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 270 -63 1.235
C2H6O2S Dimethyl sulfone 6 A1 1013 800 -213 1.267
C2H6O2S Dimethyl sulfone 8 A1 496 348 -148 1.423
C2H6O2S Dimethyl sulfone 9 A1 294 224 -70 1.313
C2H6O2S Dimethyl sulfone 13 A2 326 242 -84 1.347
C2H6O2S Dimethyl sulfone 19 B1 396 284 -112 1.393
C2H6O2S Dimethyl sulfone 20 B1 262 186 -76 1.411
C2H6O2S Dimethyl sulfone 27 B2 465 339 -126 1.371
CH3NH2 methyl amine 9 A' 780 555 -225 1.405
CH3CHO+ acetaldehyde cation 15 A" 145 114 -31 1.269
CH2I2 Diiodomethane 3 A1 704 491 -213 1.433
CH2I2 Diiodomethane 4 A1 285 124 -161 2.297
CH2I2 Diiodomethane 9 B2 738 599 -139 1.233
CH3SCH3+ dimethyl sulfide cation 15 B1 172 92 -80 1.861
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 230 -46 1.201
C6H4Cl2 1,4-dichlorobenzene 30 B3u 122 99 -23 1.235
CH3CH2CH2CH3 Butane 5 Ag 1442 434 -1008 3.321
CH3CH2CH2CH3 Butane 8 Ag 1151 862 -289 1.335
CH3CH2CH2CH3 Butane 30 Bu 1461 3061 1600 0.477
CH3CH2CH2CH3 Butane 35 Bu 964 3153 2189 0.306
C3F6 hexafluoropropene 21 A" 60 22 -38 2.734
CH3CH2CHO Propanal 24 torsion A" 135 110 -25 1.227
KCN Potassium cyanide 3 A' 139 66 -73 2.092
HNCNH diiminomethane 8 B 890 698 -192 1.275
C4H8 cyclobutane 6 torsion A1 199 139 -60 1.436
N2H4 Hydrazine 6 A 780 645 -135 1.209
N2H4 Hydrazine 8 B 3350 3751 401 0.893
N2H4 Hydrazine 12 B 966 556 -410 1.737
CF3CHF2 pentafluoroethane 18 torsion A" 75 61 -14 1.225
CH3CHFCH3 2-Fluoropropane 27 A" 243 181 -62 1.342
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1005 -386 1.384
CH2FCH2CH3 1-Fluoropropane 22 A" 890 1279 389 0.696
C3O2 Carbon suboxide 7 Πu 61 135 74 0.451
HCNO fulminic acid 5 torsion Π 224 412 188 0.544
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 715 -2364 4.307
C6H6 Benzvalene 10 A1 996 799 -197 1.247
H2CS- thioformaldehyde anion 4 B1 450 321 -129 1.404
LiOH lithium hydroxide 3 Π 257 481 224 0.534
SiF2+ Silicon difluoride cation 2 A1 350 245 -105 1.428
CFCl2 dichlorofluoromethyl radical 2 A' 747 575 -172 1.298
SF6 Sulfur Hexafluoride 1 A1g 774 586 -187 1.319
SF6 Sulfur Hexafluoride 4 T1u 616 412 -203 1.492
SF6 Sulfur Hexafluoride 5 T2g 525 351 -174 1.497
SF6 Sulfur Hexafluoride 6 T2u 347 230 -117 1.509
HCO Formyl radical 1 A' 2434 2861 427 0.851
CH3SO2NH2 methanesulfonamide 10 A' 778 634 -144 1.227
CH3SO2NH2 methanesulfonamide 11 A' 689 482 -207 1.428
CH3SO2NH2 methanesulfonamide 12 A' 533 381 -152 1.400
CH3SO2NH2 methanesulfonamide 13 A' 493 349 -144 1.412
CH3SO2NH2 methanesulfonamide 14 A' 318 245 -73 1.296
CH3SO2NH2 methanesulfonamide 15 A" 3320 3758 438 0.884
CH3SO2NH2 methanesulfonamide 21 A" 429 325 -104 1.318
CHCl2 dichloromethyl radical 4 A' 190 288 98 0.661
CH2Cl chloromethyl radical 4 B1 402 213 -189 1.884
SO2 Sulfur dioxide 2 A1 518 426 -92 1.216
SO2 Sulfur dioxide 3 B2 1362 1059 -303 1.286
SO3 Sulfur trioxide 1 A1' 1065 817 -248 1.303
SO3 Sulfur trioxide 2 A2" 498 300 -198 1.660
SO3 Sulfur trioxide 3 E' 1391 1040 -351 1.337
SO3 Sulfur trioxide 4 E' 530 375 -155 1.413
PF5 Phosphorus pentafluoride 1 A1' 816 670 -146 1.218
PF5 Phosphorus pentafluoride 4 A2" 575 449 -126 1.281
PF5 Phosphorus pentafluoride 6 E' 533 412 -121 1.295
PF5 Phosphorus pentafluoride 7 torsion E' 174 136 -38 1.275
PF5 Phosphorus pentafluoride 8 E" 520 391 -129 1.329
NH3 Ammonia 2 torsion A1 950 345 -605 2.755
NH3 Ammonia 3 E 3444 3873 429 0.889
H2O2 Hydrogen peroxide 4 torsion A 371 208 -163 1.785
GeF4 Germanium tetrafluoride 2 E 203 169 -34 1.200
SF4 Sulfur tetrafluoride 1 A1 892 728 -163 1.224
SF4 Sulfur tetrafluoride 3 A1 532 381 -151 1.396
SF4 Sulfur tetrafluoride 4 A1 228 114 -114 1.997
SF4 Sulfur tetrafluoride 7 B1 353 268 -85 1.316
SF4 Sulfur tetrafluoride 9 B2 475 395 -80 1.202
IF5 pentafluoroiodine 4 B1 276 219 -57 1.260
IF5 pentafluoroiodine 9 E 189 152 -37 1.241
CaBr2 Calcium dibromide 3 Πu 72 36 -36 1.978
ClF3 Chlorine trifluoride 1 A1 752 615 -137 1.224
ClF3 Chlorine trifluoride 3 A1 328 219 -109 1.497
ClF3 Chlorine trifluoride 4 B1 328 236 -92 1.391
ClF3 Chlorine trifluoride 6 B2 442 315 -127 1.404
OClO- Chlorine dioxide anion 1 A1 790 558 -232 1.416
OClO- Chlorine dioxide anion 2 A1 418 239 -179 1.746
OClO- Chlorine dioxide anion 3 B2 823 600 -223 1.372
OClO Chlorine dioxide 1 A1 946 692 -253 1.366
OClO Chlorine dioxide 2 A1 448 297 -150 1.505
OClO Chlorine dioxide 3 B2 1110 739 -371 1.503
GeCl2 Germanium dichloride 2 A1 160 132 -28 1.209
BCl3+ Boron Trichloride cation 3 E' 1104 644 -460 1.715
C3O Tricarbon monoxide 5 Π 109 217 108 0.501
GaO Gallium monoxide 1 Σ 755 608 -147 1.242
SiC2 Silicon dicarbide 3 B2 196 -241 -437 -0.815
C3 carbon trimer 3 Πu 63 282 219 0.225
S3 Sulfur trimer 2 A1 281 505 224 0.557
NI3 Nitrogen triiodide 3 E 354 570 216 0.621
H2S2 Disulfane 4 torsion A 417 313 -105 1.336
SeF4 Selenium tetrafluoride 3 A1 361 290 -71 1.247
SeF4 Selenium tetrafluoride 4 A1 156 99 -57 1.569
SeF4 Selenium tetrafluoride 9 B2 409 334 -75 1.224
SiHF3 trifluorosilane 6 E 306 255 -51 1.202
XeF4 Xenon tetrafluoride 5 B2u 216 163 -53 1.329
SiH2D2 silane-d2 6 B1 2183 1616 -567 1.351
SiH2D2 silane-d2 8 B2 1601 2237 636 0.716
SF2 sulfur difluoride 2 A1 355 277 -78 1.279
PF2 Phosphorus difluoride 2 A1 366 296 -70 1.237
PF2+ Phosphorus difluoride cation 3 B2 1049 874 -175 1.201
C2H4O4 Formic acid dimer 13 Au 69 103 34 0.671
SiF3 Silicon trifluoride radical 4 E 290 237 -53 1.223
GeF Germanium monofluoride 1 Σ 809 599 -210 1.350
HBNH Boranimine 5 Π 461 660 199 0.698
BH3PH3 borane phosphine 5 A1 572 457 -115 1.252
AlCN Aluminum monocyanide 3 Π 132 216 84 0.611
B5H9 pentaborane9 13 B1 240 619 379 0.388
B5H9 pentaborane9 16 B2 1036 793 -243 1.306
B5H9 pentaborane9 18 B2 600 457 -143 1.314
B5H9 pentaborane9 22 E 1409 1078 -331 1.307
SSO Disulfur monoxide 1 A' 1166 966 -201 1.208
SSO Disulfur monoxide 2 A' 679 549 -130 1.237
SSO Disulfur monoxide 3 A' 380 305 -75 1.245
OBrO Bromine dioxide radical 2 A1 312 239 -74 1.308
OBrO Bromine dioxide radical 3 B2 849 654 -194 1.297
OPCl Phosphorus oxychloride 3 A' 492 256 -236 1.919
H3AlO3 Aluminum hydroxide 8 E' 655 392 -263 1.669
AlBr Aluminum monobromide 1 Σ 375 309 -67 1.216
S2N2 Disulfur dinitride 4 B2u 790 513 -277 1.540
S2N2 Disulfur dinitride 6 B3u 474 340 -134 1.395
H2OH2O water dimer 6 A' 311 453 142 0.687
H2OH2O water dimer 7 A' 143 246 103 0.581
H2OH2O water dimer 8 A' 103 204 101 0.505
H2OH2O water dimer 10 A" 523 844 321 0.620
H2OH2O water dimer 11 A" 108 194 86 0.555
H2OH2O water dimer 12 A" 88 160 72 0.550
H2NN Isodiazene 1 A1 2862 3281 419 0.872
H2NN Isodiazene 5 B2 2805 3342 537 0.839
ClOF3 Chlorine trifluoride oxide 1 A' 1222 802 -420 1.523
ClOF3 Chlorine trifluoride oxide 2 A' 694 535 -159 1.297
ClOF3 Chlorine trifluoride oxide 4 A' 482 303 -179 1.590
ClOF3 Chlorine trifluoride oxide 5 A' 319 199 -120 1.601
ClOF3 Chlorine trifluoride oxide 6 A' 224 135 -89 1.656
ClOF3 Chlorine trifluoride oxide 8 A" 499 328 -171 1.522
ClOF3 Chlorine trifluoride oxide 9 A" 412 264 -148 1.561
CHFCl Chlorofluoromethyl radical 6 A 540 373 -167 1.446
NH2NN+ hydrazoic acid, protonated 7 A" 3280 3712 432 0.884
H2CNCN cyanamide, methylene 3 A' 2208 3132 924 0.705
H2CNCN cyanamide, methylene 4 A' 1621 2280 659 0.711
ClSO Sulfur chloride oxide 1 A' 1163 942 -221 1.235
C2H3NO Nitrosoethylene 11 A' 490 343 -147 1.430
SNO Nitrogen oxide sulfide 3 A' 792 484 -309 1.639
ONNO NO dimer 2 A1 239 429 189 0.558
ONNO NO dimer 3 A1 135 314 179 0.429
ONNO NO dimer 4 torsion A2 117 189 72 0.620
ONNO NO dimer 6 B2 429 718 288 0.598
INO Nitrosyl iodide 2 A' 216 521 305 0.415
INO Nitrosyl iodide 3 A' 470 260 -210 1.810
SSCl2 Thiothionyl chloride 1 A' 699 559 -140 1.251
AlNC Aluminum isocyanide 3 Π 100 237 137 0.421
SFCl Sulfur chloride fluoride 3 A' 277 212 -65 1.308
ClONO chlorine nitrite 5 A' 270 208 -62 1.298
SiH5+ Silane, protonated 1 A' 3694 4107 413 0.899
NSO sulfinyl amidogen 1 A' 1202 859 -343 1.399
NSO sulfinyl amidogen 2 A' 1010 563 -447 1.794