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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=FULL/3-21G
Calculated values were scaled by 0.952.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 363 163 0.552
CH3SOCH3 Dimethyl sulfoxide 10 A' 672 511 -161 1.316
CH3SOCH3 Dimethyl sulfoxide 11 A' 382 290 -92 1.319
CH3SOCH3 Dimethyl sulfoxide 12 A' 308 243 -65 1.270
CH3SOCH3 Dimethyl sulfoxide 22 A" 695 534 -161 1.302
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 221 -112 1.507
C2H6O2S Dimethyl sulfone 7 A1 703 529 -174 1.330
C2H6O2S Dimethyl sulfone 8 A1 496 382 -114 1.298
C2H6O2S Dimethyl sulfone 9 A1 294 231 -63 1.271
C2H6O2S Dimethyl sulfone 13 A2 326 190 -136 1.713
C2H6O2S Dimethyl sulfone 19 B1 396 266 -130 1.489
C2H6O2S Dimethyl sulfone 20 B1 262 157 -105 1.670
C2H6O2S Dimethyl sulfone 26 B2 771 596 -175 1.294
C2H6O2S Dimethyl sulfone 27 B2 465 301 -164 1.542
C2H4+ Ethylene cation 4 torsion Au 84 -418 -503 -0.201
CH3SH+ Methanethiol cation 8 A' 687 517 -170 1.328
CH2I2 Diiodomethane 3 A1 704 449 -255 1.570
CH2I2 Diiodomethane 4 A1 285 113 -172 2.530
CH2I2 Diiodomethane 9 B2 738 557 -181 1.326
CHONH2 formamide 12 torsion A" 289 458 169 0.630
CH3SCH3+ dimethyl sulfide cation 6 A1 678 526 -152 1.289
CH3SCH3+ dimethyl sulfide cation 15 B1 172 94 -78 1.827
CF3Cl Methane, chlorotrifluoro- 3 A1 476 372 -104 1.280
CH3CH2CH2CH3 Butane 5 Ag 1442 413 -1029 3.490
CH3CH2CH2CH3 Butane 7 Ag 1361 806 -555 1.689
CH3CH2CH2CH3 Butane 30 Bu 1461 2925 1464 0.500
CH3CH2CH2CH3 Butane 35 Bu 964 2988 2024 0.323
C3H6O 2-Propen-1-ol 22 A 377 299 -78 1.262
C3H6O 2-Propen-1-ol 24 A 188 97 -91 1.941
C2H2O2 Ethanedial 7 torsion Au 127 197 70 0.646
C3F6 hexafluoropropene 21 A" 60 18 -42 3.318
C2H2N2O Furazan 15 B2 888 690 -198 1.287
CH2N4 1H-Tetrazole 11 A' 925 700 -225 1.321
C4H2 Diacetylene 7 Πg 482 221 -261 2.180
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 977 -414 1.424
C2N2 Cyanogen 4 Πg 503 734 231 0.686
C3H6O Oxetane 23 B2 1228 923 -305 1.330
C3O2 Carbon suboxide 7 Πu 61 133 72 0.459
HCNO fulminic acid 5 torsion Π 224 472 248 0.475
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 714 -2365 4.310
P(CH3)3 trimethylphosphine 22 E 259 179 -80 1.446
C2H4F2 1,2-difluoroethane 18 Bu 295 223 -72 1.321
C6H6 Benzvalene 10 A1 996 779 -217 1.278
H2CS- thioformaldehyde anion 4 B1 450 -144 -594 -3.130
CH2ClCCCl 1,3-dichloropropyne 14 A" 337 528 191 0.638
GeO2 Germanium dioxide 3 Πu 196 -84 -279 -2.331
LiOH lithium hydroxide 3 Π 257 425 169 0.603
SiF2+ Silicon difluoride cation 2 A1 350 272 -78 1.285
CHFClI fluorochloroiodomethane 7 A 418 331 -87 1.262
CFCl chlorofluoromethylene 2 A' 753 589 -164 1.278
CFCl chlorofluoromethylene 3 A' 447 328 -119 1.361
CFCl2 dichlorofluoromethyl radical 2 A' 747 506 -241 1.477
CFCl2 dichlorofluoromethyl radical 5 A" 919 707 -212 1.300
FCO+ Carbonyl fluoride cation 3 Π 650 472 -178 1.377
CH3OO methylperoxy radical 12 torsion A" 170 126 -44 1.347
CH3 Methyl radical 2 torsion A2" 606 454 -152 1.335
SF6 Sulfur Hexafluoride 4 T1u 616 431 -185 1.428
SF6 Sulfur Hexafluoride 5 T2g 525 364 -161 1.442
SF6 Sulfur Hexafluoride 6 T2u 347 235 -112 1.478
CH2OH Hydroxymethyl radical 9 torsion A 234 428 194 0.547
ClCO carbonyl monochloride 2 A' 570 159 -411 3.581
ClCO carbonyl monochloride 3 A' 335 62 -272 5.375
HCCN cyanomethylene 4 Π 383 556 173 0.688
HCCN cyanomethylene 5 Π 129 238 109 0.542
ClNO Nitrosyl chloride 1 A' 1800 1416 -383 1.271
HNCS Isothiocyanic acid 4 A' 615 487 -128 1.264
HNCS Isothiocyanic acid 5 A' 469 165 -304 2.845
CH3SO2NH2 methanesulfonamide 10 A' 778 601 -177 1.295
CH3SO2NH2 methanesulfonamide 11 A' 689 529 -160 1.303
CH3SO2NH2 methanesulfonamide 12 A' 533 388 -145 1.374
CH3SO2NH2 methanesulfonamide 13 A' 493 327 -166 1.510
CH3SO2NH2 methanesulfonamide 14 A' 318 236 -82 1.350
CH3SO2NH2 methanesulfonamide 21 A" 429 285 -144 1.506
CHCl2 dichloromethyl radical 6 A" 902 713 -189 1.265
NF2 Difluoroamino radical 2 A1 573 448 -125 1.280
CCl carbon monochloride 1 Σ 866 620 -246 1.397
CH2Cl chloromethyl radical 4 B1 402 -268 -670 -1.497
SO2 Sulfur dioxide 1 A1 1151 814 -338 1.415
SO2 Sulfur dioxide 2 A1 518 386 -132 1.342
SO2 Sulfur dioxide 3 B2 1362 961 -401 1.417
SO3 Sulfur trioxide 1 A1' 1065 766 -299 1.390
SO3 Sulfur trioxide 2 A2" 498 284 -214 1.755
SO3 Sulfur trioxide 3 E' 1391 1068 -323 1.303
SO3 Sulfur trioxide 4 E' 530 378 -152 1.403
BF3+ boron trifluoride cation 5 B2 1791 912 -879 1.963
PF5 Phosphorus pentafluoride 8 E" 520 399 -121 1.303
H2O2 Hydrogen peroxide 4 torsion A 371 111 -260 3.333
O2 Oxygen diatomic 1 Σg 1556 1161 -396 1.341
O2+ diatomic oxygen cation 1 Σg 1873 902 -971 2.076
Cl2 Chlorine diatomic 1 Σg 554 436 -118 1.270
HN3+ Hydrazoic acid cation 4 A' 850 473 -377 1.798
NF3 Nitrogen trifluoride 4 E 492 380 -112 1.296
SF4 Sulfur tetrafluoride 3 A1 532 408 -124 1.305
SF4 Sulfur tetrafluoride 4 A1 228 126 -102 1.816
SF4 Sulfur tetrafluoride 7 B1 353 280 -73 1.261
SeF6 Selenium hexafluoride 5 T2g 405 318 -87 1.272
SeF6 Selenium hexafluoride 6 T2u 264 194 -70 1.361
FNO Nitrosyl fluoride 1 A' 1844 1359 -485 1.357
CaBr2 Calcium dibromide 3 Πu 72 41 -31 1.743
ClF3 Chlorine trifluoride 1 A1 752 570 -182 1.318
ClF3 Chlorine trifluoride 2 A1 529 399 -130 1.326
ClF3 Chlorine trifluoride 3 A1 328 186 -142 1.767
ClF3 Chlorine trifluoride 4 B1 328 230 -98 1.426
ClF3 Chlorine trifluoride 6 B2 442 268 -174 1.650
NCl3 nitrogen trichloride 4 E 257 202 -55 1.273
O3 Ozone 2 A1 705 510 -195 1.381
OClO- Chlorine dioxide anion 1 A1 790 485 -305 1.628
OClO- Chlorine dioxide anion 2 A1 418 247 -171 1.692
OClO- Chlorine dioxide anion 3 B2 823 590 -233 1.394
OClO Chlorine dioxide 1 A1 946 658 -288 1.437
OClO Chlorine dioxide 2 A1 448 299 -149 1.497
OClO Chlorine dioxide 3 B2 1110 610 -500 1.820
GeCl2 Germanium dichloride 2 A1 160 127 -33 1.261
NO+ nitric oxide cation 1 Σ 2344 1845 -499 1.271
NO2 Nitrogen dioxide 1 A1 1318 995 -323 1.325
NO2+ Nitrogen dioxide cation 1 Σg 1397 1024 -373 1.364
NO2+ Nitrogen dioxide cation 2 Σu 2362 1856 -506 1.272
NO2+ Nitrogen dioxide cation 3 Πu 639 500 -139 1.277
N2O4 Dinitrogen tetroxide 5 B1u 1261 966 -295 1.305
N2O4 Dinitrogen tetroxide 9 B2u 265 159 -106 1.667
C3O Tricarbon monoxide 5 Π 109 176 67 0.618
AsSe Arsenic monoselenide 1 Σ 280 440 160 0.637
Li2O dilithium oxide 3 Πu 112 68 -43 1.634
SiC2 Silicon dicarbide 3 B2 196 -139 -336 -1.410
C3 carbon trimer 3 Πu 63 121 58 0.522
MgOH magnesium hydroxide 3 torsion Π 188 279 91 0.674
C4 Carbon tetramer 4 Πg 323 222 -101 1.456
C4 Carbon tetramer 5 Πu 160 126 -34 1.269
P2 Phosphorus diatomic 1 Σg 775 593 -182 1.307
PI3 Phosphorus triiodide 2 A1 111 86 -25 1.284
PI3 Phosphorus triiodide 4 E 79 60 -19 1.315
H2S2 Disulfane 3 A 515 401 -114 1.284
H2S2 Disulfane 4 torsion A 417 304 -113 1.373
SeF4 Selenium tetrafluoride 4 A1 156 116 -40 1.347
HSiBr monobromosilylene 3 A' 413 327 -85 1.261
XeF2 Xenon difluoride 1 Σg 517 299 -217 1.726
XeF2 Xenon difluoride 2 Σu 560 429 -131 1.305
XeF2 Xenon difluoride 3 Πu 213 157 -56 1.360
XeF4 Xenon tetrafluoride 1 A1g 554 346 -209 1.603
XeF4 Xenon tetrafluoride 2 A2u 291 206 -85 1.415
XeF4 Xenon tetrafluoride 3 B1g 524 347 -177 1.511
XeF4 Xenon tetrafluoride 4 B2g 218 159 -59 1.369
XeF4 Xenon tetrafluoride 5 B2u 216 126 -90 1.718
SiH2D2 silane-d2 6 B1 2183 1529 -654 1.428
SiH2D2 silane-d2 8 B2 1601 2116 515 0.757
SF5Cl sulfur chloropentafluoride 3 A1 603 441 -161 1.366
SF5Cl sulfur chloropentafluoride 4 A1 404 271 -133 1.490
SF5Cl sulfur chloropentafluoride 5 B1 504 337 -167 1.496
SF5Cl sulfur chloropentafluoride 9 E 592 395 -197 1.498
SF5Cl sulfur chloropentafluoride 10 E 441 283 -158 1.560
SF5Cl sulfur chloropentafluoride 11 E 273 153 -120 1.786
SF2 sulfur difluoride 2 A1 355 279 -76 1.271
SO Sulfur monoxide 1 Σ 1138 899 -239 1.267
SO Sulfur monoxide 1 Σ 1054 825 -229 1.278
HSSSH trisulfane 5 A' 240 145 -95 1.659
HSSSH trisulfane 8 A" 480 380 -100 1.264
HSiCl Chlorosilylene 3 A' 523 408 -115 1.282
SiCl Clorosilylidyne 1 Σ 531 413 -118 1.286
H3O+ hydronium cation 2 A1 954 425 -530 2.246
HNO Nitrosyl hydride 3 A' 1501 1163 -338 1.291
PO Phosphorus monoxide 1 Σ 1220 3214 1994 0.380
SeCl2 Selenium Dichloride 2 A1 153 113 -40 1.360
C2H4O4 Formic acid dimer 2 Ag 2949 2337 -612 1.262
SiBr Silicon monobromide 1 Σ 421 334 -87 1.262
SiBr+ Silicon monobromide cation 1 Σ 532 402 -131 1.326
SCl sulfur monochloride 1 Σ 577 439 -138 1.315
ClOO chloroperoxy radical 2 A' 414 183 -231 2.260
ClOO chloroperoxy radical 3 A' 201 109 -93 1.852
B4H10 Tetraborane(10) 11 A1 785 551 -234 1.425
B4H10 Tetraborane(10) 12 A1 559 241 -318 2.321
B4H10 Tetraborane(10) 19 A2 662 410 -252 1.616
B4H10 Tetraborane(10) 36 B2 236 365 129 0.646
BH3PH3 borane phosphine 5 A1 572 376 -196 1.520
AlCN Aluminum monocyanide 3 Π 132 249 117 0.530
B5H9 pentaborane9 13 B1 240 613 373 0.391
B5H9 pentaborane9 16 B2 1036 777 -259 1.333
B5H9 pentaborane9 18 B2 600 441 -159 1.360
B5H9 pentaborane9 22 E 1409 1082 -327 1.303
CaS Calcium sulfide 1 Σ 459 340 -118 1.348
SSO Disulfur monoxide 1 A' 1166 827 -340 1.411
SSO Disulfur monoxide 2 A' 679 449 -230 1.513
SSO Disulfur monoxide 3 A' 380 255 -125 1.491
OPCl Phosphorus oxychloride 3 A' 492 222 -270 2.212
H3AlO3 Aluminum hydroxide 8 E' 655 500 -155 1.309
SeBr2 Selenium dibromide 2 A1 105 79 -26 1.336
S2 Sulfur diatomic 1 Σg 720 486 -234 1.483
S2N2 Disulfur dinitride 1 Ag 913 610 -303 1.496
S2N2 Disulfur dinitride 2 Ag 632 460 -172 1.373
S2N2 Disulfur dinitride 3 B1u 656 505 -151 1.299
S2N2 Disulfur dinitride 4 B2u 790 603 -186 1.309
S2N2 Disulfur dinitride 5 B3g 898 678 -220 1.324
S2N2 Disulfur dinitride 6 B3u 474 297 -176 1.593
H2OH2O water dimer 6 A' 311 522 211 0.596
H2OH2O water dimer 7 A' 143 279 136 0.513
H2OH2O water dimer 8 A' 103 205 102 0.502
H2OH2O water dimer 10 A" 523 836 313 0.625
H2OH2O water dimer 11 A" 108 218 110 0.495
ClOF3 Chlorine trifluoride oxide 1 A' 1222 922 -300 1.326
ClOF3 Chlorine trifluoride oxide 2 A' 694 412 -282 1.686
ClOF3 Chlorine trifluoride oxide 3 A' 489 350 -139 1.399
ClOF3 Chlorine trifluoride oxide 4 A' 482 262 -220 1.842
ClOF3 Chlorine trifluoride oxide 5 A' 319 169 -150 1.886
ClOF3 Chlorine trifluoride oxide 6 A' 224 52 -172 4.332
ClOF3 Chlorine trifluoride oxide 8 A" 499 295 -204 1.692
ClOF3 Chlorine trifluoride oxide 9 A" 412 160 -252 2.571
CHFCl Chlorofluoromethyl radical 6 A 540 328 -212 1.644
C5H6 Propellane 9 A2" 615 479 -136 1.283
BrONO2 Bromine nitrate 2 A' 1288 1008 -280 1.278
NH2NN+ hydrazoic acid, protonated 6 A' 489 374 -115 1.307
H2CNCN cyanamide, methylene 3 A' 2208 2961 753 0.746
H2CNCN cyanamide, methylene 4 A' 1621 2092 471 0.775
C2H3NO Nitrosoethylene 11 A' 490 318 -172 1.540
SNO Nitrogen oxide sulfide 3 A' 792 456 -336 1.738
ONNO NO dimer 1 A1 1868 1355 -513 1.378
ONNO NO dimer 2 A1 239 426 187 0.562
ONNO NO dimer 3 A1 135 300 166 0.448
ONNO NO dimer 4 torsion A2 117 232 115 0.503
ONNO NO dimer 5 B2 1789 1243 -546 1.439
ONNO NO dimer 6 B2 429 637 208 0.674
INO Nitrosyl iodide 1 A' 1785 1344 -441 1.328
INO Nitrosyl iodide 2 A' 216 467 251 0.463
INO Nitrosyl iodide 3 A' 470 224 -246 2.100
SSCl2 Thiothionyl chloride 1 A' 699 527 -172 1.326
SSCl2 Thiothionyl chloride 2 A' 403 306 -97 1.319
AlNC Aluminum isocyanide 3 Π 100 176 76 0.567
SFCl Sulfur chloride fluoride 2 A' 552 402 -150 1.373
SFCl Sulfur chloride fluoride 3 A' 277 182 -95 1.522
ClONO chlorine nitrite 1 A' 1715 1287 -428 1.333
ClONO chlorine nitrite 5 A' 270 203 -67 1.333
BrOO Bromine dioxide 1 A' 1487 1015 -472 1.465
NSO sulfinyl amidogen 1 A' 1202 848 -354 1.417
NSO sulfinyl amidogen 2 A' 1010 517 -493 1.954