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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 HSEh1PBE/STO-3G
Calculated values were scaled by 0.8831.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 361 161 0.553
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 244 -89 1.367
C2H6O2S Dimethyl sulfone 6 A1 1013 742 -271 1.364
C2H6O2S Dimethyl sulfone 8 A1 496 265 -231 1.871
C2H6O2S Dimethyl sulfone 9 A1 294 204 -90 1.441
C2H6O2S Dimethyl sulfone 13 A2 326 183 -143 1.782
C2H6O2S Dimethyl sulfone 19 B1 396 253 -143 1.566
C2H6O2S Dimethyl sulfone 20 B1 262 96 -166 2.731
C2H6O2S Dimethyl sulfone 26 B2 771 527 -244 1.462
C2H6O2S Dimethyl sulfone 27 B2 465 254 -211 1.831
CH2I2 Diiodomethane 3 A1 704 492 -212 1.432
CH2I2 Diiodomethane 4 A1 285 121 -164 2.356
CHONH2 formamide 12 torsion A" 289 -328 -617 -0.881
CH3SCH3+ dimethyl sulfide cation 15 B1 172 90 -82 1.917
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 197 -79 1.398
CF2CCl2 difluorodichloroethylene 12 B2 192 135 -57 1.422
CH2BrCH2Br Ethane, 1,2-dibromo- 10 A 91 65 -26 1.398
CH3CH2CH2CH3 Butane 5 Ag 1442 392 -1050 3.677
CH3CH2CH2CH3 Butane 8 Ag 1151 827 -324 1.391
CH3CH2CH2CH3 Butane 30 Bu 1461 2996 1535 0.488
CH3CH2CH2CH3 Butane 34 Bu 1009 3120 2111 0.323
CH2BrCH2Cl 1-bromo-2-chloroethane 18 A" 123 88 -35 1.393
CH2ClCH2Cl Ethane, 1,2-dichloro- 10 A 125 85 -40 1.469
C3H6O 2-Propen-1-ol 24 A 188 78 -110 2.404
CH2ClCHO chloroacetaldehyde 15 torsion A 27 63 36 0.426
CH2ClCHO chloroacetaldehyde 15 A" 59 110 51 0.537
CHSNH2 thioformamide 12 A" 393 -278 -671 -1.414
C3F6 hexafluoropropene 13 A' 289 192 -97 1.502
C3F6 hexafluoropropene 21 A" 60 16 -44 3.842
CH3CH2CHO Propanal 24 torsion A" 135 84 -51 1.598
CO2 Carbon dioxide 3 Πu 667 446 -221 1.496
C2H2O4 Oxalic Acid 7 Ag 405 212 -193 1.913
C2H2O4 Oxalic Acid 8 Au 664 1038 374 0.640
C2H2O4 Oxalic Acid 13 Bu 3472 2585 -887 1.343
KCN Potassium cyanide 3 A' 139 235 96 0.591
C4H8 cyclobutane 6 torsion A1 199 89 -110 2.242
CF2O Carbonic difluoride 4 B1 774 566 -208 1.368
CF3CHF2 pentafluoroethane 11 A' 250 172 -78 1.451
CF3CHF2 pentafluoroethane 17 A" 208 138 -70 1.506
CF3CHF2 pentafluoroethane 18 torsion A" 75 16 -59 4.761
CHF2CHF2 1,1,2,2-tetrafluoroethane 9 Au 210 138 -72 1.525
CHF2CHF2 1,1,2,2-tetrafluoroethane 10 Au 82 20 -62 4.041
CH3CHFCH3 2-Fluoropropane 15 A' 262 189 -73 1.383
CH3CHFCH3 2-Fluoropropane 27 A" 243 159 -84 1.530
CHF2CH2F Ethane, 1,1,2-trifluoro 18 A 117 47 -70 2.514
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1011 -380 1.376
CH2FCH2CH3 1-Fluoropropane 27 A 141 102 -39 1.383
C3O2 Carbon suboxide 7 Πu 61 118 57 0.516
HCNO fulminic acid 5 torsion Π 224 -311 -535 -0.721
CH3OC2H5 Ethane, methoxy- 29 A" 248 174 -74 1.424
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 653 -2425 4.712
P(CH3)3 trimethylphosphine 22 E 259 169 -90 1.532
C2H4F2 1,2-difluoroethane 10 torsion Au 117 69 -48 1.701
C2H4F2 1,2-difluoroethane 10 A 147 95 -52 1.547
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 18 torsion A" 138 84 -54 1.651
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 18 A 128 84 -44 1.522
C5H8O Methyl cyclopropyl ketone 36 A" 61 31 -30 1.995
H2CS- thioformaldehyde anion 4 B1 450 -334 -784 -1.349
GaAs Gallium arsenide 1 Σ 209 358 149 0.584
CaO Calcium monoxide 1 Σ 723 502 -220 1.439
GeO2 Germanium dioxide 2 Σu 1062 780 -282 1.361
GeO2 Germanium dioxide 3 Πu 196 107 -89 1.830
LiOH lithium hydroxide 3 Π 257 656 399 0.391
SiF2+ Silicon difluoride cation 2 A1 350 249 -101 1.408
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 330 -126 1.383
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 123 -48 1.390
Si2H6 disilane 4 torsion A1u 131 92 -39 1.428
FCO+ Carbonyl fluoride cation 3 Π 650 389 -261 1.671
C2H Ethynyl radical 3 torsion Π 372 549 177 0.677
CH3 Methyl radical 2 torsion A2" 606 -197 -803 -3.083
CF3+ Trifluoromethyl cation 2 A2" 809 554 -255 1.461
CNN Diazocarbene 3 Π 396 262 -134 1.510
SF6 Sulfur Hexafluoride 4 T1u 616 353 -263 1.746
SF6 Sulfur Hexafluoride 5 T2g 525 292 -233 1.801
SF6 Sulfur Hexafluoride 6 T2u 347 204 -143 1.700
CH2OH Hydroxymethyl radical 9 torsion A 234 479 245 0.488
SO2F2 Sulfuryl fluoride 1 A1 1269 837 -432 1.516
SO2F2 Sulfuryl fluoride 2 A1 848 611 -237 1.387
SO2F2 Sulfuryl fluoride 3 A1 544 258 -286 2.105
SO2F2 Sulfuryl fluoride 4 A1 385 188 -197 2.049
SO2F2 Sulfuryl fluoride 5 A2 388 188 -200 2.063
SO2F2 Sulfuryl fluoride 7 B1 539 243 -296 2.218
SO2F2 Sulfuryl fluoride 8 B2 1502 952 -550 1.578
SO2F2 Sulfuryl fluoride 9 B2 553 274 -279 2.015
CH3SO2NH2 methanesulfonamide 10 A' 778 570 -208 1.364
CH3SO2NH2 methanesulfonamide 12 A' 533 264 -269 2.019
CH3SO2NH2 methanesulfonamide 13 A' 493 239 -254 2.067
CH3SO2NH2 methanesulfonamide 14 A' 318 192 -126 1.658
CH3SO2NH2 methanesulfonamide 21 A" 429 246 -183 1.745
CH2Cl chloromethyl radical 4 B1 402 -417 -819 -0.964
SO2 Sulfur dioxide 2 A1 518 370 -148 1.401
SO2 Sulfur dioxide 3 B2 1362 960 -401 1.418
SO3 Sulfur trioxide 1 A1' 1065 714 -351 1.492
SO3 Sulfur trioxide 2 A2" 498 159 -339 3.128
SO3 Sulfur trioxide 3 E' 1391 921 -470 1.511
SO3 Sulfur trioxide 4 E' 530 253 -277 2.096
HClO4 perchloric acid 2 A' 1307 908 -399 1.440
HClO4 perchloric acid 3 A' 1180 602 -578 1.962
HClO4 perchloric acid 4 A' 1038 532 -506 1.950
HClO4 perchloric acid 5 A' 711 405 -306 1.757
HClO4 perchloric acid 6 A' 569 177 -392 3.216
HClO4 perchloric acid 7 A' 548 169 -379 3.236
HClO4 perchloric acid 8 A' 405 136 -269 2.983
HClO4 perchloric acid 9 A" 1242 603 -639 2.060
HClO4 perchloric acid 10 A" 576 179 -397 3.210
HClO4 perchloric acid 11 A" 408 137 -271 2.970
HClO4 perchloric acid 12 A" 191 -95 -286 -2.002
BF3+ boron trifluoride cation 5 B2 1791 564 -1227 3.176
NaH sodium hydride 1 Σ 1133 1803 670 0.628
PF5 Phosphorus pentafluoride 4 A2" 575 379 -196 1.517
PF5 Phosphorus pentafluoride 6 E' 533 343 -190 1.552
PF5 Phosphorus pentafluoride 7 torsion E' 174 81 -93 2.138
PF5 Phosphorus pentafluoride 8 E" 520 331 -189 1.570
NH3+ ammonia cation 2 A2" 903 638 -266 1.417
NaF sodium fluoride 1 Σ 529 767 238 0.689
MgH2 magnesium dihydride 2 Σu 1572 2098 527 0.749
HNO3 Nitric acid 6 A' 647 476 -171 1.360
HNO3 Nitric acid 7 A' 579 388 -191 1.492
HNO3 Nitric acid 8 A" 762 507 -255 1.502
H2O2 Hydrogen peroxide 4 torsion A 371 147 -224 2.525
HN3 hydrogen azide 5 A' 534 379 -155 1.410
HN3 hydrogen azide 6 A" 607 428 -179 1.418
HN3+ Hydrazoic acid cation 4 A' 850 623 -227 1.364
F2SO Thionyl Fluoride 1 A' 1335 968 -367 1.379
F2SO Thionyl Fluoride 3 A' 530 345 -186 1.538
F2SO Thionyl Fluoride 4 A' 378 239 -139 1.582
F2SO Thionyl Fluoride 6 A" 393 264 -129 1.488
FOOF Perfluoroperoxide 2 A 630 944 314 0.667
FOOF Perfluoroperoxide 4 torsion A 202 147 -55 1.371
FOOF Perfluoroperoxide 5 B 614 1119 505 0.549
GaF3 Gallium trifluoride 2 A2" 202 126 -76 1.606
GaF3 Gallium trifluoride 3 E' 745 371 -374 2.007
GaF3 Gallium trifluoride 4 E' 192 -291 -483 -0.660
GeF4 Germanium tetrafluoride 3 T2 807 566 -241 1.426
GeF4 Germanium tetrafluoride 4 T2 274 192 -81 1.422
SF4 Sulfur tetrafluoride 3 A1 532 355 -177 1.498
SF4 Sulfur tetrafluoride 4 A1 228 90 -138 2.533
SF4 Sulfur tetrafluoride 9 B2 475 342 -133 1.389
IF5 pentafluoroiodine 1 A1 710 498 -212 1.427
IF5 pentafluoroiodine 2 A1 616 442 -174 1.394
IF5 pentafluoroiodine 4 B1 276 168 -108 1.642
IF5 pentafluoroiodine 9 E 189 119 -70 1.584
SeF6 Selenium hexafluoride 4 T1u 437 278 -159 1.574
SeF6 Selenium hexafluoride 5 T2g 405 250 -155 1.617
SeF6 Selenium hexafluoride 6 T2u 264 173 -91 1.524
AlF3 Aluminum trifluoride 2 A2" 297 210 -87 1.417
CaBr2 Calcium dibromide 3 Πu 72 49 -23 1.472
ClF3 Chlorine trifluoride 4 B1 328 187 -141 1.752
ClF3 Chlorine trifluoride 6 B2 442 307 -135 1.439
NH2OH hydroxylamine 9 torsion A" 386 203 -183 1.905
HeH+ Helium hydride cation 1 Σ 2911 2180 -731 1.335
N2O Nitrous oxide 3 Π 589 398 -191 1.482
OClO- Chlorine dioxide anion 1 A1 790 522 -268 1.514
OClO- Chlorine dioxide anion 2 A1 418 167 -251 2.505
OClO- Chlorine dioxide anion 3 B2 823 501 -322 1.643
OClO Chlorine dioxide 1 A1 946 666 -279 1.419
OClO Chlorine dioxide 2 A1 448 223 -224 2.006
OClO Chlorine dioxide 3 B2 1110 636 -474 1.745
NO2+ Nitrogen dioxide cation 3 Πu 639 372 -267 1.719
BCl3+ Boron Trichloride cation 3 E' 1104 677 -426 1.630
N2O4 Dinitrogen tetroxide 6 B1u 755 555 -200 1.361
N2O4 Dinitrogen tetroxide 7 B2g 657 467 -190 1.407
N2O4 Dinitrogen tetroxide 9 B2u 265 80 -185 3.333
N2O4 Dinitrogen tetroxide 12 B3u 425 281 -144 1.512
SF5 Sulfur pentafluoride 3 A1 554 330 -224 1.680
SF5 Sulfur pentafluoride 8 E 525 320 -205 1.639
SF5 Sulfur pentafluoride 9 E 387 183 -204 2.117
C3O Tricarbon monoxide 5 Π 109 171 62 0.638
AsSe Arsenic monoselenide 1 Σ 280 410 130 0.683
GaO Gallium monoxide 1 Σ 755 1153 398 0.655
NaO2 Sodium superoxide 2 A1 391 627 236 0.623
NaO2 Sodium superoxide 3 B2 333 501 168 0.664
Li2O dilithium oxide 3 Πu 112 181 70 0.615
SiC2 Silicon dicarbide 3 B2 196 -216 -413 -0.907
C3 carbon trimer 3 Πu 63 149 85 0.427
Ga2H6 digallane 13 B2u 760 493 -267 1.541
Ga2H6 digallane 17 B3u 1273 824 -449 1.545
Ga2H6 digallane 18 B3u 671 -748 -1419 -0.898
C4 Carbon tetramer 4 Πg 323 173 -150 1.863
C4 Carbon tetramer 5 Πu 160 114 -46 1.406
S3 Sulfur trimer 2 A1 281 587 306 0.479
NI3 Nitrogen triiodide 1 A1 279 405 126 0.689
NI3 Nitrogen triiodide 3 E 354 543 189 0.652
GaCl3 Gallium trichloride 3 E' 464 323 -141 1.438
GaCl3 Gallium trichloride 4 E' 131 -41 -172 -3.221
H2S2 Disulfane 4 torsion A 417 301 -116 1.385
SeF4 Selenium tetrafluoride 3 A1 361 574 213 0.629
SeF4 Selenium tetrafluoride 4 A1 156 506 350 0.309
SeF4 Selenium tetrafluoride 9 B2 409 281 -128 1.456
XeF2 Xenon difluoride 1 Σg 517 317 -200 1.631
XeF2 Xenon difluoride 3 Πu 213 124 -89 1.717
XeF4 Xenon tetrafluoride 1 A1g 554 305 -250 1.819
XeF4 Xenon tetrafluoride 2 A2u 291 144 -147 2.026
XeF4 Xenon tetrafluoride 3 B1g 524 270 -254 1.942
XeF4 Xenon tetrafluoride 4 B2g 218 80 -138 2.732
XeF4 Xenon tetrafluoride 5 B2u 216 102 -114 2.110
XeF4 Xenon tetrafluoride 6 Eu 586 431 -155 1.359
XeF4 Xenon tetrafluoride 7 Eu 161 -44 -205 -3.680
KrF2 Krypton difluoride 3 Πu 235 148 -87 1.589
TiH Titanium monohydride 1 Σ 1385 1790 405 0.774
SiH2D2 silane-d2 8 B2 1601 2431 830 0.659
SF5Cl sulfur chloropentafluoride 3 A1 603 395 -208 1.527
SF5Cl sulfur chloropentafluoride 4 A1 404 285 -119 1.416
SF5Cl sulfur chloropentafluoride 5 B1 504 293 -211 1.722
SF5Cl sulfur chloropentafluoride 9 E 592 338 -254 1.754
SF5Cl sulfur chloropentafluoride 10 E 441 259 -182 1.705
SF5Cl sulfur chloropentafluoride 11 E 273 159 -114 1.715
H3PO Phosphine oxide 6 E 853 594 -259 1.437
GaF Gallium monofluoride 1 Σ 616 1036 420 0.595
MgH magnesium monohydride 1 Σ 1432 1833 401 0.781
C2H4O4 Formic acid dimer 2 Ag 2949 1987 -962 1.484
C2H4O4 Formic acid dimer 9 Ag 137 222 85 0.618
C2H4O4 Formic acid dimer 24 Bu 268 585 317 0.458
ClONO2 Chlorine nitrate 7 A' 273 199 -74 1.372
ClONO2 Chlorine nitrate 8 A" 711 480 -232 1.483
ClONO2 Chlorine nitrate 9 torsion A" 124 89 -35 1.395
NH4 Ammonium radical 2 E 1581 887 -694 1.782
B4H10 Tetraborane(10) 11 A1 785 539 -246 1.456
B4H10 Tetraborane(10) 12 A1 559 207 -352 2.702
B4H10 Tetraborane(10) 19 A2 662 381 -281 1.739
B4H10 Tetraborane(10) 36 B2 236 359 123 0.658
B5H9 pentaborane9 13 B1 240 612 372 0.392
B5H9 pentaborane9 18 B2 600 419 -181 1.432
AlP Aluminum monophosphide 1 Σ 379 570 191 0.665
AlP Aluminum monophosphide 1 Σ 470 710 240 0.662
OBrO Bromine dioxide radical 2 A1 312 208 -104 1.500
OBrO Bromine dioxide radical 3 B2 849 582 -266 1.457
OPCl Phosphorus oxychloride 2 A' 308 467 159 0.660
OPCl Phosphorus oxychloride 3 A' 492 280 -212 1.756
S2N2 Disulfur dinitride 6 B3u 474 298 -176 1.592
H2OH2O water dimer 6 A' 311 565 254 0.550
H2OH2O water dimer 7 A' 143 357 214 0.401
H2OH2O water dimer 8 A' 103 299 196 0.344
H2OH2O water dimer 10 A" 523 846 323 0.618
H2OH2O water dimer 11 A" 108 342 234 0.315
Na2 Sodium diatomic 1 Σg 158 429 271 0.367
F3- trifluoride anion 2 Σu 550 819 269 0.671
H2POH Phosphinous acid 9 A" 375 146 -230 2.578
Mg2 Magnesium diatomic 1 Σg 48 273 226 0.175
ClOF3 Chlorine trifluoride oxide 1 A' 1222 661 -561 1.847
ClOF3 Chlorine trifluoride oxide 2 A' 694 487 -207 1.425
ClOF3 Chlorine trifluoride oxide 4 A' 482 238 -244 2.026
ClOF3 Chlorine trifluoride oxide 5 A' 319 206 -113 1.551
ClOF3 Chlorine trifluoride oxide 6 A' 224 77 -147 2.917
ClOF3 Chlorine trifluoride oxide 8 A" 499 256 -243 1.948
ClOF3 Chlorine trifluoride oxide 9 A" 412 244 -168 1.686
CHFCl Chlorofluoromethyl radical 6 A 540 347 -193 1.557
BrONO2 Bromine nitrate 8 A" 728 481 -247 1.513
NH2NN+ hydrazoic acid, protonated 6 A' 489 344 -145 1.422
H2CNCN cyanamide, methylene 3 A' 2208 2969 761 0.744
H2CNCN cyanamide, methylene 4 A' 1621 2072 451 0.782
C2H3NO Nitrosoethylene 11 A' 490 278 -212 1.762
H2COO Dioxymethyl radical 8 A" 848 601 -247 1.411
SNO Nitrogen oxide sulfide 3 A' 792 430 -362 1.841
ONNO NO dimer 2 A1 239 532 293 0.450
ONNO NO dimer 3 A1 135 274 139 0.492
ONNO NO dimer 6 B2 429 674 244 0.637
INO Nitrosyl iodide 2 A' 216 531 315 0.407
INO Nitrosyl iodide 3 A' 470 291 -179 1.613
HOSH hydrogen thioperoxide 6 A 445 310 -135 1.436
ClONO chlorine nitrite 4 A' 406 613 207 0.663
HSO3 Hydroxysulfonyl radical 3 A 1296 910 -387 1.425
HSO3 Hydroxysulfonyl radical 4 A 1097 647 -450 1.695
HSO3 Hydroxysulfonyl radical 5 A 759 530 -230 1.433
HSO3 Hydroxysulfonyl radical 6 A 538 386 -152 1.394
ONONO Nitrosyl nitrite 9 B2 380 584 204 0.651
NSO sulfinyl amidogen 1 A' 1202 846 -356 1.421
NSO sulfinyl amidogen 2 A' 1010 677 -333 1.491