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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 B2PLYP=FULLultrafine/3-21G
Calculated values were scaled by 1.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 381 181 0.525
CH3SOCH3 Dimethyl sulfoxide 10 A' 672 536 -136 1.253
CH3SOCH3 Dimethyl sulfoxide 11 A' 382 304 -78 1.256
CH3SOCH3 Dimethyl sulfoxide 12 A' 308 255 -53 1.209
CH3SOCH3 Dimethyl sulfoxide 22 A" 695 561 -134 1.239
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 232 -101 1.435
C2H6O2S Dimethyl sulfone 7 A1 703 557 -146 1.262
C2H6O2S Dimethyl sulfone 8 A1 496 402 -94 1.233
C2H6O2S Dimethyl sulfone 9 A1 294 244 -50 1.203
C2H6O2S Dimethyl sulfone 13 A2 326 201 -125 1.619
C2H6O2S Dimethyl sulfone 19 B1 396 280 -116 1.413
C2H6O2S Dimethyl sulfone 20 B1 262 164 -98 1.595
C2H6O2S Dimethyl sulfone 26 B2 771 628 -143 1.229
C2H6O2S Dimethyl sulfone 27 B2 465 318 -147 1.462
CH3SH+ Methanethiol cation 8 A' 687 543 -144 1.264
CH2I2 Diiodomethane 3 A1 704 471 -233 1.494
CH2I2 Diiodomethane 4 A1 285 118 -167 2.409
CH2I2 Diiodomethane 9 B2 738 585 -153 1.262
CH3SCH3+ dimethyl sulfide cation 6 A1 678 553 -125 1.226
CH3SCH3+ dimethyl sulfide cation 15 B1 172 97 -75 1.770
CF3Cl Methane, chlorotrifluoro- 3 A1 476 391 -85 1.218
CH3CH2CH2CH3 Butane 5 Ag 1442 434 -1008 3.324
CH3CH2CH2CH3 Butane 7 Ag 1361 846 -515 1.608
CH3CH2CH2CH3 Butane 30 Bu 1461 3071 1610 0.476
CH3CH2CH2CH3 Butane 35 Bu 964 3138 2174 0.307
C2H2O2 Ethanedial 7 torsion Au 127 206 79 0.617
C3F6 hexafluoropropene 21 A" 60 -9 -69 -7.037
C2H2N2O Furazan 15 B2 888 725 -163 1.226
N3P3 1,3,5,2,4,6-Triazatriphosphorine 6 E' 718 555 -163 1.293
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1028 -363 1.354
CH2FCH2CH3 1-Fluoropropane 22 A" 890 1316 426 0.676
C2N2 Cyanogen 4 Πg 503 771 268 0.653
C3H6O Oxetane 23 B2 1228 970 -258 1.266
C3O2 Carbon suboxide 7 Πu 61 140 79 0.437
HCNO fulminic acid 5 torsion Π 224 496 272 0.452
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 750 -2329 4.107
HCCBr bromoacetylene 5 Π 295 425 130 0.694
C2H4F2 1,2-difluoroethane 18 Bu 295 234 -61 1.262
C6H6 Benzvalene 10 A1 996 819 -177 1.217
H2CS- thioformaldehyde anion 4 B1 450 -154 -604 -2.922
CH2ClCCCl 1,3-dichloropropyne 14 A" 337 554 217 0.608
GeO2 Germanium dioxide 3 Πu 196 -88 -284 -2.219
LiOH lithium hydroxide 3 Π 257 449 192 0.572
SiF2+ Silicon difluoride cation 2 A1 350 288 -62 1.217
CHFClI fluorochloroiodomethane 7 A 418 348 -70 1.201
CFCl chlorofluoromethylene 2 A' 753 619 -134 1.216
CFCl chlorofluoromethylene 3 A' 447 345 -102 1.295
CFCl2 dichlorofluoromethyl radical 2 A' 747 531 -216 1.406
CFCl2 dichlorofluoromethyl radical 5 A" 919 742 -177 1.238
C2H Ethynyl radical 3 torsion Π 372 550 178 0.676
CH3 Methyl radical 2 torsion A2" 606 477 -129 1.271
SF6 Sulfur Hexafluoride 4 T1u 616 454 -162 1.357
SF6 Sulfur Hexafluoride 5 T2g 525 382 -143 1.373
SF6 Sulfur Hexafluoride 6 T2u 347 248 -99 1.397
ClNO Nitrosyl chloride 1 A' 1800 1488 -312 1.210
HNCS Isothiocyanic acid 4 A' 615 511 -104 1.203
HNCS Isothiocyanic acid 5 A' 469 171 -298 2.741
CH3SO2NH2 methanesulfonamide 10 A' 778 631 -147 1.233
CH3SO2NH2 methanesulfonamide 11 A' 689 556 -133 1.240
CH3SO2NH2 methanesulfonamide 12 A' 533 408 -125 1.307
CH3SO2NH2 methanesulfonamide 13 A' 493 343 -150 1.436
CH3SO2NH2 methanesulfonamide 14 A' 318 248 -70 1.285
CH3SO2NH2 methanesulfonamide 21 A" 429 299 -130 1.434
CHCl2 dichloromethyl radical 6 A" 902 750 -152 1.203
CH2Cl chloromethyl radical 4 B1 402 -282 -684 -1.426
SO2 Sulfur dioxide 1 A1 1151 855 -297 1.347
SO2 Sulfur dioxide 2 A1 518 405 -112 1.277
SO2 Sulfur dioxide 3 B2 1362 1010 -352 1.349
SO3 Sulfur trioxide 1 A1' 1065 805 -260 1.323
SO3 Sulfur trioxide 2 A2" 498 298 -200 1.671
SO3 Sulfur trioxide 3 E' 1391 1122 -269 1.240
SO3 Sulfur trioxide 4 E' 530 397 -133 1.336
PF5 Phosphorus pentafluoride 8 E" 520 419 -101 1.241
H2O2 Hydrogen peroxide 4 torsion A 371 117 -254 3.173
O2 Oxygen diatomic 1 Σg 1556 1219 -337 1.276
HN3+ Hydrazoic acid cation 4 A' 850 497 -353 1.711
NF3 Nitrogen trifluoride 4 E 492 399 -93 1.233
SF4 Sulfur tetrafluoride 3 A1 532 428 -104 1.242
SF4 Sulfur tetrafluoride 4 A1 228 132 -96 1.733
FNO Nitrosyl fluoride 1 A' 1844 1427 -417 1.292
CaBr2 Calcium dibromide 3 Πu 72 43 -29 1.659
ClF3 Chlorine trifluoride 1 A1 752 599 -153 1.255
ClF3 Chlorine trifluoride 2 A1 529 419 -110 1.263
ClF3 Chlorine trifluoride 3 A1 328 196 -132 1.673
ClF3 Chlorine trifluoride 4 B1 328 241 -87 1.362
ClF3 Chlorine trifluoride 6 B2 442 279 -163 1.583
NCl3 nitrogen trichloride 4 E 257 212 -45 1.210
O3 Ozone 2 A1 705 536 -169 1.315
OClO- Chlorine dioxide anion 1 A1 790 510 -280 1.549
OClO- Chlorine dioxide anion 2 A1 418 258 -160 1.620
OClO- Chlorine dioxide anion 3 B2 823 620 -203 1.327
OClO Chlorine dioxide 1 A1 946 691 -254 1.368
OClO Chlorine dioxide 2 A1 448 314 -134 1.425
OClO Chlorine dioxide 3 B2 1110 641 -469 1.732
NO+ nitric oxide cation 1 Σ 2344 1938 -406 1.210
NO2 Nitrogen dioxide 1 A1 1318 1045 -273 1.261
NO2+ Nitrogen dioxide cation 1 Σg 1397 1076 -321 1.298
NO2+ Nitrogen dioxide cation 2 Σu 2362 1950 -412 1.211
NO2+ Nitrogen dioxide cation 3 Πu 639 526 -113 1.216
BCl3+ Boron Trichloride cation 3 E' 1104 1558 455 0.708
N2O4 Dinitrogen tetroxide 5 B1u 1261 1015 -246 1.243
N2O4 Dinitrogen tetroxide 9 B2u 265 167 -98 1.582
C3O Tricarbon monoxide 5 Π 109 185 76 0.588
AsSe Arsenic monoselenide 1 Σ 280 463 183 0.605
SiC2 Silicon dicarbide 3 B2 196 -146 -343 -1.342
C3 carbon trimer 3 Πu 63 128 65 0.494
SiP Silicon monophosphide 1 Σ 611 928 317 0.659
C4 Carbon tetramer 4 Πg 323 233 -90 1.387
C4 Carbon tetramer 5 Πu 160 132 -28 1.208
S3 Sulfur trimer 2 A1 281 416 135 0.675
PI3 Phosphorus triiodide 2 A1 111 91 -20 1.222
PI3 Phosphorus triiodide 4 E 79 63 -16 1.252
H2S2 Disulfane 3 A 515 421 -93 1.221
H2S2 Disulfane 4 torsion A 417 326 -91 1.280
SeF4 Selenium tetrafluoride 4 A1 156 122 -34 1.282
HSiBr monobromosilylene 3 A' 413 344 -69 1.200
XeF2 Xenon difluoride 1 Σg 517 314 -202 1.643
XeF2 Xenon difluoride 2 Σu 560 451 -109 1.243
XeF2 Xenon difluoride 3 Πu 213 165 -49 1.295
XeF4 Xenon tetrafluoride 1 A1g 554 363 -191 1.526
XeF4 Xenon tetrafluoride 2 A2u 291 216 -75 1.347
XeF4 Xenon tetrafluoride 3 B1g 524 364 -160 1.438
XeF4 Xenon tetrafluoride 4 B2g 218 167 -51 1.303
XeF4 Xenon tetrafluoride 5 B2u 216 132 -84 1.635
SiH2D2 silane-d2 6 B1 2183 1608 -575 1.358
SiH2D2 silane-d2 8 B2 1601 2226 625 0.719
SF2 sulfur difluoride 2 A1 355 295 -60 1.203
SO Sulfur monoxide 1 Σ 1138 944 -194 1.206
SO Sulfur monoxide 1 Σ 1054 867 -188 1.216
HSiCl Chlorosilylene 3 A' 523 428 -95 1.221
SiCl Clorosilylidyne 1 Σ 531 434 -97 1.224
H3O+ hydronium cation 2 A1 954 446 -508 2.140
HNO Nitrosyl hydride 3 A' 1501 1221 -280 1.229
PO Phosphorus monoxide 1 Σ 1220 3284 2063 0.372
SeCl2 Selenium Dichloride 2 A1 153 118 -35 1.295
C2H4O4 Formic acid dimer 2 Ag 2949 2456 -493 1.201
C2H4O4 Formic acid dimer 24 Bu 268 392 124 0.683
SiBr Silicon monobromide 1 Σ 421 351 -70 1.201
SiBr+ Silicon monobromide cation 1 Σ 532 422 -110 1.260
SCl sulfur monochloride 1 Σ 577 459 -117 1.256
BH3PH3 borane phosphine 5 A1 572 395 -177 1.447
AlCN Aluminum monocyanide 3 Π 132 262 130 0.504
B5H9 pentaborane9 13 B1 240 643 403 0.374
B5H9 pentaborane9 16 B2 1036 813 -223 1.274
B5H9 pentaborane9 18 B2 600 463 -137 1.297
B5H9 pentaborane9 22 E 1409 1134 -275 1.242
CaS Calcium sulfide 1 Σ 459 358 -100 1.280
SSO Disulfur monoxide 1 A' 1166 868 -298 1.343
SSO Disulfur monoxide 2 A' 679 472 -207 1.440
SSO Disulfur monoxide 3 A' 380 268 -112 1.420
OPCl Phosphorus oxychloride 3 A' 492 234 -258 2.105
H3AlO3 Aluminum hydroxide 8 E' 655 526 -129 1.244
SeBr2 Selenium dibromide 2 A1 105 83 -22 1.271
S2 Sulfur diatomic 1 Σg 720 512 -208 1.407
S2N2 Disulfur dinitride 1 Ag 913 640 -273 1.426
S2N2 Disulfur dinitride 2 Ag 632 484 -148 1.307
S2N2 Disulfur dinitride 3 B1u 656 530 -126 1.237
S2N2 Disulfur dinitride 4 B2u 790 632 -157 1.249
S2N2 Disulfur dinitride 5 B3g 898 712 -186 1.261
S2N2 Disulfur dinitride 6 B3u 474 312 -162 1.519
H2OH2O water dimer 6 A' 311 548 237 0.567
H2OH2O water dimer 7 A' 143 292 149 0.489
H2OH2O water dimer 8 A' 103 213 110 0.483
H2OH2O water dimer 10 A" 523 879 356 0.595
H2OH2O water dimer 11 A" 108 226 118 0.478
ClOF3 Chlorine trifluoride oxide 1 A' 1222 967 -255 1.263
ClOF3 Chlorine trifluoride oxide 2 A' 694 432 -262 1.608
ClOF3 Chlorine trifluoride oxide 3 A' 489 367 -122 1.332
ClOF3 Chlorine trifluoride oxide 4 A' 482 274 -208 1.758
ClOF3 Chlorine trifluoride oxide 5 A' 319 179 -140 1.785
ClOF3 Chlorine trifluoride oxide 6 A' 224 58 -166 3.863
ClOF3 Chlorine trifluoride oxide 8 A" 499 310 -189 1.610
ClOF3 Chlorine trifluoride oxide 9 A" 412 168 -244 2.453
CHFCl Chlorofluoromethyl radical 6 A 540 345 -195 1.565
C5H6 Propellane 9 A2" 615 504 -111 1.221
NH2NN+ hydrazoic acid, protonated 6 A' 489 393 -96 1.245
H2CNCN cyanamide, methylene 3 A' 2208 3110 902 0.710
H2CNCN cyanamide, methylene 4 A' 1621 2197 576 0.738
C2H3NO Nitrosoethylene 11 A' 490 334 -156 1.466
SNO Nitrogen oxide sulfide 3 A' 792 479 -313 1.654
ONNO NO dimer 1 A1 1868 1422 -446 1.313
ONNO NO dimer 2 A1 239 448 209 0.534
ONNO NO dimer 3 A1 135 315 180 0.428
ONNO NO dimer 4 torsion A2 117 244 127 0.480
ONNO NO dimer 5 B2 1789 1304 -485 1.372
ONNO NO dimer 6 B2 429 669 240 0.641
INO Nitrosyl iodide 1 A' 1785 1412 -373 1.265
INO Nitrosyl iodide 2 A' 216 488 272 0.443
INO Nitrosyl iodide 3 A' 470 231 -239 2.035
SSCl2 Thiothionyl chloride 1 A' 699 554 -145 1.263
SSCl2 Thiothionyl chloride 2 A' 403 321 -82 1.255
AlNC Aluminum isocyanide 3 Π 100 185 85 0.540
SFCl Sulfur chloride fluoride 2 A' 552 422 -130 1.307
SFCl Sulfur chloride fluoride 3 A' 277 191 -86 1.449
ClONO chlorine nitrite 1 A' 1715 1349 -366 1.272
ClONO chlorine nitrite 5 A' 270 213 -57 1.268
BrOO Bromine dioxide 1 A' 1487 1066 -421 1.394
SiH5+ Silane, protonated 1 A' 3694 4185 491 0.883
NSO sulfinyl amidogen 1 A' 1202 891 -311 1.349
NSO sulfinyl amidogen 2 A' 1010 543 -467 1.860