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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 PBEPBEultrafine/3-21G
Calculated values were scaled by 0.9909.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 390 190 0.513
CH3SOCH3 Dimethyl sulfoxide 10 A' 672 506 -166 1.328
CH3SOCH3 Dimethyl sulfoxide 11 A' 382 292 -90 1.306
CH3SOCH3 Dimethyl sulfoxide 12 A' 308 242 -66 1.270
CH3SOCH3 Dimethyl sulfoxide 22 A" 695 515 -180 1.348
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 228 -105 1.458
C2H6O2S Dimethyl sulfone 7 A1 703 521 -182 1.349
C2H6O2S Dimethyl sulfone 8 A1 496 383 -113 1.296
C2H6O2S Dimethyl sulfone 9 A1 294 229 -65 1.284
C2H6O2S Dimethyl sulfone 13 A2 326 188 -138 1.739
C2H6O2S Dimethyl sulfone 19 B1 396 263 -133 1.505
C2H6O2S Dimethyl sulfone 20 B1 262 154 -108 1.697
C2H6O2S Dimethyl sulfone 26 B2 771 576 -195 1.339
C2H6O2S Dimethyl sulfone 27 B2 465 297 -168 1.563
HCN+ hydrogen cyanide cation 3 Π 760 1515 755 0.502
CH2I2 Diiodomethane 3 A1 704 460 -244 1.530
CH2I2 Diiodomethane 4 A1 285 114 -171 2.505
CH2I2 Diiodomethane 7 B1 896 716 -180 1.252
CH2I2 Diiodomethane 9 B2 738 548 -190 1.346
CH3SCH3+ dimethyl sulfide cation 15 B1 172 75 -97 2.281
CF2Cl2 difluorodichloromethane 3 A1 458 371 -87 1.233
CF2Cl2 difluorodichloromethane 5 A2 322 266 -56 1.212
CF2Cl2 difluorodichloromethane 6 B1 902 723 -179 1.247
CF2Cl2 difluorodichloromethane 7 B1 437 356 -81 1.227
CF2Cl2 difluorodichloromethane 9 B2 446 358 -88 1.245
CF3Cl Methane, chlorotrifluoro- 3 A1 476 369 -107 1.291
CF3Cl Methane, chlorotrifluoro- 6 E 350 286 -64 1.222
C6H4Cl2 1,4-dichlorobenzene 30 B3u 122 98 -24 1.242
CH3CH2CH2CH3 Butane 5 Ag 1442 417 -1025 3.454
CH3CH2CH2CH3 Butane 8 Ag 1151 821 -330 1.401
CH3CH2CH2CH3 Butane 30 Bu 1461 2949 1488 0.495
CH3CH2CH2CH3 Butane 35 Bu 964 3023 2059 0.319
CH2ClCH2Cl Ethane, 1,2-dichloro- 10 A 125 103 -22 1.213
C3H6O 2-Propen-1-ol 22 A 377 296 -81 1.274
C3H6O 2-Propen-1-ol 24 A 188 103 -85 1.829
C2H2O2 Ethanedial 7 torsion Au 127 193 66 0.657
C3F6 hexafluoropropene 13 A' 289 232 -57 1.246
C3F6 hexafluoropropene 21 A" 60 -6 -66 -9.433
CH3CH2CHO Propanal 24 torsion A" 135 104 -31 1.292
C2H2N2O Furazan 15 B2 888 661 -227 1.343
CH2N4 1H-Tetrazole 10 A' 969 796 -173 1.217
CH2N4 1H-Tetrazole 11 A' 925 726 -199 1.273
N3P3 1,3,5,2,4,6-Triazatriphosphorine 6 E' 718 549 -169 1.307
N2H4 Hydrazine 6 A 780 591 -189 1.320
CBr2ClF dibromochlorofluoromethane 2 A' 806 650 -156 1.240
CBrCl2F bromodichlorofluoromethane 3 A' 502 414 -88 1.214
CBrCl2F bromodichlorofluoromethane 7 A" 838 660 -178 1.269
CHF2CH2F Ethane, 1,1,2-trifluoro 17 A 247 201 -46 1.230
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1004 -387 1.386
C2N2 Cyanogen 4 Πg 503 781 278 0.644
F2CCCF2 tetrafluoroallene 4 B1 165 134 -31 1.232
C3H6O Oxetane 7 A1 1018 833 -185 1.222
C3H6O Oxetane 23 B2 1228 947 -281 1.296
C3O2 Carbon suboxide 7 Πu 61 152 91 0.401
HCNO fulminic acid 5 torsion Π 224 508 284 0.441
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 704 -2375 4.372
CHFClBr fluorochlorobromomethane 5 A 788 634 -153 1.242
CHFClBr fluorochlorobromomethane 7 A 427 352 -75 1.213
P(CH3)3 trimethylphosphine 22 E 259 183 -76 1.414
CBr3Cl tribromochloromethane 1 A1 747 605 -142 1.234
CBr2Cl2 dibromodichloromethane 8 B2 768 618 -150 1.243
C2H4F2 1,2-difluoroethane 18 Bu 295 215 -80 1.374
C6H6 Benzvalene 10 A1 996 771 -225 1.292
H2CS- thioformaldehyde anion 4 B1 450 -121 -571 -3.725
CH3NO nitrosomethane 7 A' 842 689 -153 1.222
CH2ClCCCl 1,3-dichloropropyne 14 A" 337 525 188 0.642
CaO Calcium monoxide 1 Σ 723 549 -173 1.316
GeO2 Germanium dioxide 3 Πu 196 -76 -272 -2.571
LiOH lithium hydroxide 3 Π 257 394 138 0.651
SiF2+ Silicon difluoride cation 2 A1 350 264 -86 1.328
CHFClI fluorochloroiodomethane 5 A 764 606 -158 1.260
CHFClI fluorochloroiodomethane 7 A 418 339 -79 1.232
CFCl chlorofluoromethylene 2 A' 753 613 -140 1.228
CFCl chlorofluoromethylene 3 A' 447 332 -115 1.347
CF2Cl difluorochloromethyl radical 2 A' 761 620 -141 1.227
CFCl2 dichlorofluoromethyl radical 2 A' 747 524 -223 1.425
CFCl2 dichlorofluoromethyl radical 5 A" 919 700 -219 1.313
FCO+ Carbonyl fluoride cation 3 Π 650 494 -156 1.316
C2H Ethynyl radical 3 torsion Π 372 297 -74 1.249
CH3 Methyl radical 2 torsion A2" 606 479 -127 1.265
SF6 Sulfur Hexafluoride 1 A1g 774 608 -166 1.273
SF6 Sulfur Hexafluoride 4 T1u 616 405 -211 1.521
SF6 Sulfur Hexafluoride 5 T2g 525 339 -186 1.550
SF6 Sulfur Hexafluoride 6 T2u 347 216 -131 1.607
CH2OH Hydroxymethyl radical 9 torsion A 234 431 197 0.543
ClCO carbonyl monochloride 2 A' 570 461 -109 1.237
ClCO carbonyl monochloride 3 A' 335 228 -106 1.465
HCCN cyanomethylene 4 Π 383 600 217 0.638
HCCN cyanomethylene 5 Π 129 355 226 0.363
HNCS Isothiocyanic acid 4 A' 615 501 -114 1.229
HNCS Isothiocyanic acid 5 A' 469 333 -136 1.409
CH3SO2NH2 methanesulfonamide 10 A' 778 594 -184 1.309
CH3SO2NH2 methanesulfonamide 11 A' 689 514 -175 1.340
CH3SO2NH2 methanesulfonamide 12 A' 533 382 -151 1.395
CH3SO2NH2 methanesulfonamide 13 A' 493 314 -179 1.569
CH3SO2NH2 methanesulfonamide 14 A' 318 228 -90 1.397
CH3SO2NH2 methanesulfonamide 21 A" 429 270 -159 1.588
OH Hydroxyl radical 1 Σ 3570 3125 -445 1.142
CHCl2 dichloromethyl radical 6 A" 902 726 -176 1.243
CH2Cl chloromethyl radical 4 B1 402 -178 -580 -2.257
HCP+ Phosphaethyne cation 2 Σ 1282 1051 -231 1.220
SO2 Sulfur dioxide 1 A1 1151 895 -257 1.287
SO2 Sulfur dioxide 2 A1 518 403 -115 1.286
SO2 Sulfur dioxide 3 B2 1362 1035 -327 1.316
SO3 Sulfur trioxide 1 A1' 1065 808 -257 1.319
SO3 Sulfur trioxide 2 A2" 498 303 -195 1.644
SO3 Sulfur trioxide 3 E' 1391 1073 -318 1.296
SO3 Sulfur trioxide 4 E' 530 387 -143 1.371
PF5 Phosphorus pentafluoride 4 A2" 575 440 -135 1.307
PF5 Phosphorus pentafluoride 6 E' 533 408 -125 1.307
PF5 Phosphorus pentafluoride 8 E" 520 378 -142 1.376
HF Hydrogen fluoride 1 Σ 3961 3485 -476 1.137
NH3 Ammonia 2 torsion A1 950 754 -196 1.260
HNO3 Nitric acid 7 A' 579 460 -119 1.260
H2O2 Hydrogen peroxide 4 torsion A 371 67 -304 5.510
Cl2 Chlorine diatomic 1 Σg 554 449 -105 1.235
NF3 Nitrogen trifluoride 2 A1 647 496 -151 1.305
NF3 Nitrogen trifluoride 4 E 492 361 -131 1.361
SF4 Sulfur tetrafluoride 1 A1 892 719 -172 1.240
SF4 Sulfur tetrafluoride 3 A1 532 362 -170 1.471
SF4 Sulfur tetrafluoride 4 A1 228 126 -102 1.813
SF4 Sulfur tetrafluoride 5 A2 412 313 -99 1.315
SF4 Sulfur tetrafluoride 7 B1 353 230 -123 1.534
SF4 Sulfur tetrafluoride 9 B2 475 360 -115 1.319
IF5 pentafluoroiodine 3 A1 318 245 -73 1.300
IF5 pentafluoroiodine 4 B1 276 218 -58 1.267
IF5 pentafluoroiodine 8 E 324 262 -62 1.235
IF5 pentafluoroiodine 9 E 189 148 -41 1.277
SeF6 Selenium hexafluoride 4 T1u 437 328 -109 1.331
SeF6 Selenium hexafluoride 5 T2g 405 297 -108 1.365
SeF6 Selenium hexafluoride 6 T2u 264 178 -86 1.480
AlF3 Aluminum trifluoride 2 A2" 297 233 -64 1.272
FNO Nitrosyl fluoride 1 A' 1844 1454 -390 1.268
CaBr2 Calcium dibromide 3 Πu 72 41 -31 1.776
SiBr4 Silicon tetrabromide 1 A1 249 203 -46 1.228
ClF3 Chlorine trifluoride 1 A1 752 533 -219 1.411
ClF3 Chlorine trifluoride 3 A1 328 94 -234 3.488
ClF3 Chlorine trifluoride 4 B1 328 260 -68 1.262
ClF3 Chlorine trifluoride 6 B2 442 220 -222 2.012
NCl3 nitrogen trichloride 2 A1 349 279 -70 1.253
NCl3 nitrogen trichloride 4 E 257 199 -58 1.290
SbCl3 Antimony Trichloride 2 A1 153 121 -32 1.262
SbCl3 Antimony Trichloride 4 E 122 99 -23 1.228
O3 Ozone 2 A1 705 538 -167 1.310
OClO- Chlorine dioxide anion 1 A1 790 535 -255 1.477
OClO- Chlorine dioxide anion 2 A1 418 250 -168 1.670
OClO- Chlorine dioxide anion 3 B2 823 632 -191 1.302
OClO Chlorine dioxide 1 A1 946 658 -287 1.436
OClO Chlorine dioxide 2 A1 448 299 -148 1.495
OClO Chlorine dioxide 3 B2 1110 709 -401 1.565
GeCl2 Germanium dichloride 2 A1 160 127 -33 1.259
NO Nitric oxide 1 Σ 1876 1534 -342 1.223
NO2 Nitrogen dioxide 1 A1 1318 1068 -250 1.234
NO2 Nitrogen dioxide 3 B2 1618 1285 -333 1.259
BCl3+ Boron Trichloride cation 3 E' 1104 767 -337 1.439
NHF2 difluoramine 4 A' 500 387 -113 1.293
N2O4 Dinitrogen tetroxide 5 B1u 1261 1040 -221 1.213
N2O4 Dinitrogen tetroxide 9 B2u 265 154 -111 1.723
C3O Tricarbon monoxide 5 Π 109 187 78 0.582
SiC2 Silicon dicarbide 3 B2 196 105 -91 1.862
C3 carbon trimer 3 Πu 63 48 -15 1.321
C4 Carbon tetramer 4 Πg 323 -205 -528 -1.575
C4 Carbon tetramer 5 Πu 160 86 -74 1.857
ClOOCl Dichlorine dioxide 5 B 653 526 -127 1.241
S3 Sulfur trimer 2 A1 281 441 160 0.637
GaCl3 Gallium trichloride 2 A2" 143 118 -25 1.213
PI3 Phosphorus triiodide 2 A1 111 87 -24 1.280
PI3 Phosphorus triiodide 4 E 79 59 -20 1.330
H2S2 Disulfane 3 A 515 416 -98 1.236
H2S2 Disulfane 4 torsion A 417 331 -86 1.261
SeF4 Selenium tetrafluoride 4 A1 156 117 -39 1.330
SeF4 Selenium tetrafluoride 7 B1 250 185 -65 1.350
SeF4 Selenium tetrafluoride 9 B2 409 316 -93 1.293
SiI4 silicon tetraiodide 1 A1 168 139 -29 1.212
XeF2 Xenon difluoride 1 Σg 517 359 -157 1.437
XeF2 Xenon difluoride 2 Σu 560 438 -122 1.279
XeF2 Xenon difluoride 3 Πu 213 155 -58 1.372
XeF4 Xenon tetrafluoride 1 A1g 554 399 -155 1.388
XeF4 Xenon tetrafluoride 2 A2u 291 204 -87 1.427
XeF4 Xenon tetrafluoride 3 B1g 524 389 -135 1.347
XeF4 Xenon tetrafluoride 4 B2g 218 173 -45 1.258
XeF4 Xenon tetrafluoride 5 B2u 216 120 -96 1.805
XeF4 Xenon tetrafluoride 6 Eu 586 483 -103 1.213
SF2 sulfur difluoride 2 A1 355 277 -78 1.281
HSSSH trisulfane 5 A' 240 144 -96 1.664
HSSSH trisulfane 8 A" 480 379 -101 1.267
PF2 Phosphorus difluoride 2 A1 366 298 -68 1.227
HSiCl Chlorosilylene 3 A' 523 427 -96 1.224
SiCl Clorosilylidyne 1 Σ 531 436 -95 1.218
SeCl2 Selenium Dichloride 2 A1 153 112 -41 1.368
C2H4O4 Formic acid dimer 2 Ag 2949 1745 -1204 1.690
C2H4O4 Formic acid dimer 6 Ag 1214 878 -336 1.382
C2H4O4 Formic acid dimer 18 Bu 2939 1947 -991 1.509
C2H4O4 Formic acid dimer 24 Bu 268 503 235 0.533
SiBr+ Silicon monobromide cation 1 Σ 532 419 -113 1.270
NH4 Ammonium radical 2 E 1581 1234 -347 1.281
SCl sulfur monochloride 1 Σ 577 455 -122 1.267
K2O2 dipotassium dioxide 3 B1u 433 351 -82 1.233
B4H10 Tetraborane(10) 10 A1 827 681 -146 1.214
B4H10 Tetraborane(10) 11 A1 785 588 -197 1.335
B4H10 Tetraborane(10) 12 A1 559 252 -307 2.220
B4H10 Tetraborane(10) 19 A2 662 399 -263 1.657
B4H10 Tetraborane(10) 33 B2 1064 866 -198 1.229
B4H10 Tetraborane(10) 36 B2 236 376 140 0.628
FSN Thiazyl fluoride 1 A' 1372 1108 -264 1.238
AlCN Aluminum monocyanide 3 Π 132 241 109 0.547
B5H9 pentaborane9 13 B1 240 602 362 0.398
B5H9 pentaborane9 16 B2 1036 773 -263 1.341
B5H9 pentaborane9 18 B2 600 463 -137 1.297
B5H9 pentaborane9 22 E 1409 1052 -357 1.340
CaS Calcium sulfide 1 Σ 459 348 -111 1.320
SSO Disulfur monoxide 1 A' 1166 931 -235 1.252
SSO Disulfur monoxide 2 A' 679 454 -225 1.494
SSO Disulfur monoxide 3 A' 380 265 -115 1.431
OPCl Phosphorus oxychloride 3 A' 492 229 -263 2.148
SeBr2 Selenium dibromide 2 A1 105 78 -27 1.342
S2 Sulfur diatomic 1 Σg 720 540 -180 1.333
S2N2 Disulfur dinitride 1 Ag 913 720 -193 1.268
S2N2 Disulfur dinitride 2 Ag 632 488 -144 1.295
S2N2 Disulfur dinitride 4 B2u 790 542 -248 1.457
S2N2 Disulfur dinitride 6 B3u 474 299 -175 1.584
ClOF3 Chlorine trifluoride oxide 1 A' 1222 839 -383 1.457
ClOF3 Chlorine trifluoride oxide 2 A' 694 501 -193 1.386
ClOF3 Chlorine trifluoride oxide 4 A' 482 257 -225 1.872
ClOF3 Chlorine trifluoride oxide 5 A' 319 160 -159 2.000
ClOF3 Chlorine trifluoride oxide 6 A' 224 100 -124 2.235
ClOF3 Chlorine trifluoride oxide 8 A" 499 286 -213 1.743
ClOF3 Chlorine trifluoride oxide 9 A" 412 193 -219 2.138
CHFCl Chlorofluoromethyl radical 6 A 540 334 -206 1.617
C5H6 Propellane 9 A2" 615 508 -107 1.211
Si2H2 disilyne 6 B2 1100 908 -192 1.212
BrONO2 Bromine nitrate 8 A" 728 589 -139 1.236
H2CNCN cyanamide, methylene 3 A' 2208 2972 764 0.743
H2CNCN cyanamide, methylene 4 A' 1621 2147 526 0.755
C2H3NO Nitrosoethylene 11 A' 490 312 -178 1.570
SNO Nitrogen oxide sulfide 3 A' 792 441 -351 1.796
ONNO NO dimer 1 A1 1868 1505 -363 1.241
ONNO NO dimer 2 A1 239 459 220 0.521
ONNO NO dimer 3 A1 135 295 161 0.456
ONNO NO dimer 4 torsion A2 117 226 109 0.517
ONNO NO dimer 5 B2 1789 1381 -408 1.296
ONNO NO dimer 6 B2 429 657 228 0.653
INO Nitrosyl iodide 1 A' 1785 1445 -340 1.235
INO Nitrosyl iodide 2 A' 216 485 269 0.445
INO Nitrosyl iodide 3 A' 470 232 -238 2.023
SSCl2 Thiothionyl chloride 1 A' 699 528 -171 1.325
AlNC Aluminum isocyanide 3 Π 100 156 56 0.643
SOH+ Sulfur Monoxide, protonated 2 A' 1150 947 -203 1.214
SFCl Sulfur chloride fluoride 2 A' 552 410 -142 1.345
SFCl Sulfur chloride fluoride 3 A' 277 184 -93 1.503
ClONO chlorine nitrite 1 A' 1715 1347 -368 1.273
ClONO chlorine nitrite 5 A' 270 150 -120 1.798
BrOO Bromine dioxide 1 A' 1487 1172 -315 1.268
NSO sulfinyl amidogen 1 A' 1202 903 -299 1.332
NSO sulfinyl amidogen 2 A' 1010 682 -328 1.481