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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/CEP-31G
Calculated values were scaled by 1.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 343 143 0.583
CH3SOCH3 Dimethyl sulfoxide 9 A' 1006 736 -270 1.367
CH3SOCH3 Dimethyl sulfoxide 11 A' 382 293 -89 1.302
CH3SOCH3 Dimethyl sulfoxide 12 A' 308 245 -63 1.260
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 254 -79 1.309
C2H6O2S Dimethyl sulfone 6 A1 1013 749 -264 1.353
C2H6O2S Dimethyl sulfone 8 A1 496 300 -196 1.655
C2H6O2S Dimethyl sulfone 9 A1 294 211 -83 1.392
C2H6O2S Dimethyl sulfone 13 A2 326 222 -104 1.468
C2H6O2S Dimethyl sulfone 19 B1 396 260 -136 1.525
C2H6O2S Dimethyl sulfone 20 B1 262 161 -101 1.625
C2H6O2S Dimethyl sulfone 27 B2 465 303 -162 1.532
CH3NH2 methyl amine 9 A' 780 512 -268 1.524
CH3SH+ Methanethiol cation 12 A" 178 140 -38 1.272
CH3CHO+ acetaldehyde cation 15 A" 145 100 -45 1.444
CH2I2 Diiodomethane 3 A1 704 493 -211 1.428
CH2I2 Diiodomethane 4 A1 285 121 -164 2.349
CH2I2 Diiodomethane 9 B2 738 603 -135 1.223
CH3SCH3+ dimethyl sulfide cation 15 B1 172 97 -75 1.779
C(CH3)3SH 2-Propanethiol, 2-methyl- 39 A" 190 88 -102 2.155
C6H4Cl2 1,4-dichlorobenzene 30 B3u 122 93 -29 1.307
CH3CH2CH2CH3 Butane 5 Ag 1442 430 -1012 3.356
CH3CH2CH2CH3 Butane 8 Ag 1151 859 -292 1.340
CH3CH2CH2CH3 Butane 30 Bu 1461 3069 1608 0.476
CH3CH2CH2CH3 Butane 35 Bu 964 3164 2200 0.305
CHSNH2 thioformamide 12 A" 393 564 171 0.696
C3F6 hexafluoropropene 21 A" 60 -6 -66 -9.448
KCN Potassium cyanide 3 A' 139 77 -62 1.804
HNCNH diiminomethane 8 B 890 678 -212 1.312
C4H8 cyclobutane 6 torsion A1 199 143 -56 1.394
N2H4 Hydrazine 12 B 966 499 -467 1.934
CF3CHF2 pentafluoroethane 18 torsion A" 75 49 -26 1.542
CH3CHFCH3 2-Fluoropropane 27 A" 243 192 -51 1.264
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 996 -395 1.397
C3O2 Carbon suboxide 7 Πu 61 176 115 0.347
HCNO fulminic acid 5 torsion Π 224 449 225 0.499
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 709 -2370 4.343
C6H6 Benzvalene 10 A1 996 787 -209 1.266
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 18 torsion A" 138 113 -25 1.219
H2CS- thioformaldehyde anion 4 B1 450 290 -160 1.550
CH2ClCCCl 1,3-dichloropropyne 14 A" 337 268 -69 1.255
CaO Calcium monoxide 1 Σ 723 581 -141 1.243
LiOH lithium hydroxide 3 Π 257 493 237 0.520
SiF2+ Silicon difluoride cation 2 A1 350 225 -125 1.554
CFCl2 dichlorofluoromethyl radical 2 A' 747 588 -159 1.271
SF6 Sulfur Hexafluoride 1 A1g 774 573 -200 1.349
SF6 Sulfur Hexafluoride 4 T1u 616 396 -219 1.553
SF6 Sulfur Hexafluoride 5 T2g 525 338 -187 1.552
SF6 Sulfur Hexafluoride 6 T2u 347 228 -119 1.522
HCO Formyl radical 1 A' 2434 2862 428 0.850
CH3SO2NH2 methanesulfonamide 10 A' 778 633 -145 1.229
CH3SO2NH2 methanesulfonamide 11 A' 689 558 -131 1.236
CH3SO2NH2 methanesulfonamide 12 A' 533 343 -190 1.554
CH3SO2NH2 methanesulfonamide 13 A' 493 318 -175 1.552
CH3SO2NH2 methanesulfonamide 14 A' 318 233 -85 1.364
CH3SO2NH2 methanesulfonamide 21 A" 429 307 -122 1.396
CHCl2 dichloromethyl radical 4 A' 190 283 93 0.670
CH2Cl chloromethyl radical 4 B1 402 256 -146 1.572
SeO2 Selenium dioxide 2 A1 373 295 -78 1.263
SO2 Sulfur dioxide 1 A1 1151 905 -247 1.273
SO2 Sulfur dioxide 2 A1 518 398 -120 1.301
SO2 Sulfur dioxide 3 B2 1362 983 -379 1.386
PF5 Phosphorus pentafluoride 1 A1' 816 632 -184 1.291
PF5 Phosphorus pentafluoride 4 A2" 575 432 -143 1.330
PF5 Phosphorus pentafluoride 6 E' 533 395 -138 1.351
PF5 Phosphorus pentafluoride 7 torsion E' 174 111 -63 1.571
PF5 Phosphorus pentafluoride 8 E" 520 377 -143 1.379
NH3 Ammonia 2 torsion A1 950 352 -598 2.697
NH3 Ammonia 3 E 3444 3857 413 0.893
H2O2 Hydrogen peroxide 4 torsion A 371 50 -321 7.401
HN3 hydrogen azide 6 A" 607 505 -102 1.203
SF4 Sulfur tetrafluoride 1 A1 892 724 -167 1.231
SF4 Sulfur tetrafluoride 3 A1 532 368 -164 1.445
SF4 Sulfur tetrafluoride 4 A1 228 114 -114 2.000
SF4 Sulfur tetrafluoride 7 B1 353 262 -91 1.346
SF4 Sulfur tetrafluoride 9 B2 475 385 -90 1.234
IF5 pentafluoroiodine 1 A1 710 576 -134 1.232
IF5 pentafluoroiodine 4 B1 276 221 -55 1.250
IF5 pentafluoroiodine 9 E 189 156 -33 1.215
CaBr2 Calcium dibromide 3 Πu 72 53 -19 1.369
ClF3 Chlorine trifluoride 3 A1 328 230 -98 1.423
ClF3 Chlorine trifluoride 4 B1 328 233 -95 1.405
ClF3 Chlorine trifluoride 6 B2 442 330 -112 1.341
HeH+ Helium hydride cation 1 Σ 2911 4939 2028 0.589
CaBr Calcium monobromide 1 Σ 284 228 -55 1.242
N2O Nitrous oxide 3 Π 589 460 -129 1.280
OClO- Chlorine dioxide anion 1 A1 790 588 -202 1.343
OClO- Chlorine dioxide anion 2 A1 418 235 -183 1.775
OClO- Chlorine dioxide anion 3 B2 823 630 -193 1.306
OClO Chlorine dioxide 1 A1 946 741 -205 1.277
OClO Chlorine dioxide 2 A1 448 292 -156 1.533
OClO Chlorine dioxide 3 B2 1110 806 -304 1.378
NO2+ Nitrogen dioxide cation 3 Πu 639 473 -166 1.351
BCl3+ Boron Trichloride cation 3 E' 1104 709 -395 1.557
C3O Tricarbon monoxide 5 Π 109 259 150 0.420
SiF silicon monofluoride 1 Σ 848 705 -143 1.202
Li2O dilithium oxide 3 Πu 112 177 66 0.629
SiC2 Silicon dicarbide 3 B2 196 -327 -524 -0.600
C3 carbon trimer 3 Πu 63 337 274 0.188
C4 Carbon tetramer 4 Πg 323 497 174 0.650
S3 Sulfur trimer 2 A1 281 532 251 0.528
NI3 Nitrogen triiodide 3 E 354 559 205 0.633
H2S2 Disulfane 4 torsion A 417 343 -75 1.219
SeF4 Selenium tetrafluoride 3 A1 361 288 -73 1.253
SeF4 Selenium tetrafluoride 4 A1 156 111 -45 1.405
SeF4 Selenium tetrafluoride 7 B1 250 208 -42 1.201
SeF4 Selenium tetrafluoride 9 B2 409 328 -81 1.247
SiHF3 trifluorosilane 3 A1 425 349 -76 1.217
SiHF3 trifluorosilane 6 E 306 246 -60 1.242
XeF4 Xenon tetrafluoride 2 A2u 291 230 -61 1.264
XeF4 Xenon tetrafluoride 4 B2g 218 169 -49 1.288
XeF4 Xenon tetrafluoride 5 B2u 216 137 -79 1.579
XeF4 Xenon tetrafluoride 7 Eu 161 116 -45 1.387
SiH2D2 silane-d2 6 B1 2183 1609 -574 1.357
SiH2D2 silane-d2 8 B2 1601 2227 626 0.719
SF2 sulfur difluoride 2 A1 355 264 -91 1.347
SiH2F2 difluorosilane 4 A1 323 260 -63 1.242
PF2 Phosphorus difluoride 2 A1 366 283 -83 1.293
PF2+ Phosphorus difluoride cation 1 A1 1012 828 -184 1.222
PF2+ Phosphorus difluoride cation 3 B2 1049 838 -211 1.252
C2H4O4 Formic acid dimer 13 Au 69 102 33 0.676
IO Iodine monoxide 1 Σ 681 563 -119 1.211
SiF3 Silicon trifluoride radical 1 A1 835 686 -149 1.216
SiF3 Silicon trifluoride radical 2 A1 406 324 -82 1.253
SiF3 Silicon trifluoride radical 4 E 290 226 -64 1.284
GeF Germanium monofluoride 1 Σ 809 592 -217 1.367
FSN Thiazyl fluoride 1 A' 1372 1125 -247 1.220
FSN Thiazyl fluoride 3 A' 366 295 -71 1.240
BH3PH3 borane phosphine 5 A1 572 444 -128 1.287
AlCN Aluminum monocyanide 3 Π 132 208 76 0.635
B5H9 pentaborane9 13 B1 240 627 387 0.383
B5H9 pentaborane9 16 B2 1036 784 -252 1.322
B5H9 pentaborane9 18 B2 600 449 -151 1.335
B5H9 pentaborane9 22 E 1409 1072 -337 1.314
CaS Calcium sulfide 1 Σ 459 366 -92 1.252
SSO Disulfur monoxide 1 A' 1166 917 -250 1.272
SSO Disulfur monoxide 3 A' 380 310 -70 1.224
OBrO Bromine dioxide radical 1 A1 799 663 -136 1.205
OBrO Bromine dioxide radical 2 A1 312 242 -70 1.288
OBrO Bromine dioxide radical 3 B2 849 701 -148 1.211
OPCl Phosphorus oxychloride 3 A' 492 256 -236 1.919
H3AlO3 Aluminum hydroxide 8 E' 655 369 -286 1.774
S2N2 Disulfur dinitride 4 B2u 790 570 -219 1.384
S2N2 Disulfur dinitride 6 B3u 474 328 -145 1.442
H2NN Isodiazene 1 A1 2862 3318 456 0.863
H2NN Isodiazene 5 B2 2805 3399 594 0.825
ClOF3 Chlorine trifluoride oxide 1 A' 1222 800 -422 1.528
ClOF3 Chlorine trifluoride oxide 2 A' 694 561 -133 1.237
ClOF3 Chlorine trifluoride oxide 4 A' 482 310 -172 1.557
ClOF3 Chlorine trifluoride oxide 5 A' 319 213 -106 1.498
ClOF3 Chlorine trifluoride oxide 6 A' 224 137 -87 1.630
ClOF3 Chlorine trifluoride oxide 8 A" 499 332 -167 1.504
ClOF3 Chlorine trifluoride oxide 9 A" 412 278 -134 1.481
CHFCl Chlorofluoromethyl radical 6 A 540 378 -162 1.428
NH2NN+ hydrazoic acid, protonated 7 A" 3280 3711 431 0.884
H2CNCN cyanamide, methylene 3 A' 2208 3132 924 0.705
H2CNCN cyanamide, methylene 4 A' 1621 2244 623 0.722
ClSO Sulfur chloride oxide 1 A' 1163 872 -291 1.334
C2H3NO Nitrosoethylene 11 A' 490 340 -150 1.440
SNO Nitrogen oxide sulfide 3 A' 792 469 -323 1.688
ONNO NO dimer 2 A1 239 409 170 0.585
ONNO NO dimer 3 A1 135 294 160 0.457
ONNO NO dimer 6 B2 429 715 285 0.601
INO Nitrosyl iodide 2 A' 216 509 293 0.424
INO Nitrosyl iodide 3 A' 470 256 -214 1.836
AlNC Aluminum isocyanide 3 Π 100 198 98 0.505
HOSH hydrogen thioperoxide 6 A 445 321 -125 1.389
SFCl Sulfur chloride fluoride 3 A' 277 215 -62 1.287
ClONO chlorine nitrite 5 A' 270 210 -60 1.289
NSO sulfinyl amidogen 1 A' 1202 840 -362 1.431
NSO sulfinyl amidogen 2 A' 1010 631 -379 1.600