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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 PBE1PBE/STO-3G
Calculated values were scaled by 0.8821.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 362 162 0.552
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 244 -89 1.363
C2H6O2S Dimethyl sulfone 6 A1 1013 745 -268 1.361
C2H6O2S Dimethyl sulfone 8 A1 496 266 -230 1.862
C2H6O2S Dimethyl sulfone 9 A1 294 204 -90 1.438
C2H6O2S Dimethyl sulfone 13 A2 326 184 -142 1.775
C2H6O2S Dimethyl sulfone 19 B1 396 254 -142 1.560
C2H6O2S Dimethyl sulfone 20 B1 262 98 -164 2.674
C2H6O2S Dimethyl sulfone 26 B2 771 532 -239 1.448
C2H6O2S Dimethyl sulfone 27 B2 465 255 -210 1.821
CH2I2 Diiodomethane 3 A1 704 491 -213 1.435
CH2I2 Diiodomethane 4 A1 285 120 -165 2.367
CHONH2 formamide 12 torsion A" 289 -323 -612 -0.894
CH3SCH3+ dimethyl sulfide cation 15 B1 172 91 -81 1.887
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 197 -79 1.401
CF2CCl2 difluorodichloroethylene 12 B2 192 135 -57 1.417
CH2BrCH2Br Ethane, 1,2-dibromo- 10 torsion Au 118 84 -34 1.407
CH2BrCH2Br Ethane, 1,2-dibromo- 10 A 91 65 -26 1.393
CH3CH2CH2CH3 Butane 5 Ag 1442 392 -1050 3.680
CH3CH2CH2CH3 Butane 8 Ag 1151 827 -324 1.391
CH3CH2CH2CH3 Butane 30 Bu 1461 2995 1534 0.488
CH3CH2CH2CH3 Butane 34 Bu 1009 3119 2110 0.323
CH2BrCH2Cl 1-bromo-2-chloroethane 18 A" 123 88 -35 1.392
CH2ClCH2Cl Ethane, 1,2-dichloro- 10 A 125 85 -40 1.466
C3H6O 2-Propen-1-ol 24 A 188 78 -110 2.402
CHSNH2 thioformamide 12 A" 393 -273 -666 -1.439
C3F6 hexafluoropropene 13 A' 289 193 -96 1.499
C3F6 hexafluoropropene 21 A" 60 16 -44 3.735
CH3CH2CHO Propanal 24 torsion A" 135 86 -49 1.576
CO2 Carbon dioxide 3 Πu 667 446 -221 1.496
C2H2O4 Oxalic Acid 7 Ag 405 202 -203 2.006
C2H2O4 Oxalic Acid 8 Au 664 1039 375 0.639
C2H2O4 Oxalic Acid 13 Bu 3472 2588 -884 1.341
KCN Potassium cyanide 3 A' 139 236 97 0.589
C4H8 cyclobutane 6 torsion A1 199 90 -109 2.201
CF2O Carbonic difluoride 4 B1 774 567 -207 1.366
CF3CHF2 pentafluoroethane 11 A' 250 173 -77 1.447
CF3CHF2 pentafluoroethane 17 A" 208 138 -70 1.504
CF3CHF2 pentafluoroethane 18 torsion A" 75 18 -57 4.119
CHF2CHF2 1,1,2,2-tetrafluoroethane 9 Au 210 138 -72 1.518
CHF2CHF2 1,1,2,2-tetrafluoroethane 10 Au 82 21 -61 3.932
CH3CHFCH3 2-Fluoropropane 15 A' 262 188 -74 1.391
CH3CHFCH3 2-Fluoropropane 27 A" 243 158 -85 1.539
CHF2CH2F Ethane, 1,1,2-trifluoro 18 A 117 47 -70 2.499
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1012 -379 1.375
CH2FCH2CH3 1-Fluoropropane 27 A 141 102 -39 1.382
C3O2 Carbon suboxide 7 Πu 61 117 56 0.523
HCNO fulminic acid 5 torsion Π 224 -305 -529 -0.735
CH3OC2H5 Ethane, methoxy- 29 A" 248 174 -74 1.428
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 654 -2425 4.707
P(CH3)3 trimethylphosphine 22 E 259 168 -91 1.542
C2H4F2 1,2-difluoroethane 10 torsion Au 117 68 -49 1.732
C2H4F2 1,2-difluoroethane 10 A 147 95 -52 1.544
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 18 torsion A" 138 86 -52 1.613
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 18 A 128 86 -42 1.493
C5H8O Methyl cyclopropyl ketone 36 A" 61 31 -30 1.984
H2CS- thioformaldehyde anion 4 B1 450 -334 -784 -1.346
GaAs Gallium arsenide 1 Σ 209 358 149 0.583
CaO Calcium monoxide 1 Σ 723 502 -221 1.440
GeO2 Germanium dioxide 2 Σu 1062 779 -283 1.363
GeO2 Germanium dioxide 3 Πu 196 106 -89 1.843
LiOH lithium hydroxide 3 Π 257 657 401 0.390
SiF2+ Silicon difluoride cation 2 A1 350 249 -101 1.405
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 330 -126 1.382
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 122 -49 1.403
Si2H6 disilane 4 torsion A1u 131 89 -42 1.478
FCO+ Carbonyl fluoride cation 3 Π 650 390 -260 1.667
C2H Ethynyl radical 3 torsion Π 372 550 178 0.676
CH3 Methyl radical 2 torsion A2" 606 -204 -811 -2.972
CF3+ Trifluoromethyl cation 2 A2" 809 555 -254 1.458
CNN Diazocarbene 3 Π 396 263 -133 1.507
SF6 Sulfur Hexafluoride 4 T1u 616 354 -262 1.740
SF6 Sulfur Hexafluoride 5 T2g 525 292 -233 1.795
SF6 Sulfur Hexafluoride 6 T2u 347 205 -142 1.696
CH2OH Hydroxymethyl radical 9 torsion A 234 480 246 0.487
CH3SO2NH2 methanesulfonamide 12 A' 533 265 -268 2.008
CH3SO2NH2 methanesulfonamide 13 A' 493 241 -252 2.045
CH3SO2NH2 methanesulfonamide 14 A' 318 193 -125 1.651
CH3SO2NH2 methanesulfonamide 21 A" 429 247 -182 1.737
CH2Cl chloromethyl radical 4 B1 402 -416 -818 -0.967
SO2 Sulfur dioxide 2 A1 518 371 -147 1.397
SO2 Sulfur dioxide 3 B2 1362 964 -398 1.413
SO3 Sulfur trioxide 1 A1' 1065 716 -349 1.487
SO3 Sulfur trioxide 2 A2" 498 159 -339 3.129
SO3 Sulfur trioxide 3 E' 1391 924 -467 1.505
SO3 Sulfur trioxide 4 E' 530 254 -276 2.089
HClO4 perchloric acid 2 A' 1307 914 -393 1.430
HClO4 perchloric acid 3 A' 1180 608 -572 1.941
HClO4 perchloric acid 4 A' 1038 535 -503 1.939
HClO4 perchloric acid 5 A' 711 409 -302 1.739
HClO4 perchloric acid 6 A' 569 178 -391 3.191
HClO4 perchloric acid 7 A' 548 171 -377 3.203
HClO4 perchloric acid 8 A' 405 138 -267 2.945
HClO4 perchloric acid 9 A" 1242 609 -633 2.039
HClO4 perchloric acid 10 A" 576 181 -395 3.181
HClO4 perchloric acid 11 A" 408 139 -269 2.928
HClO4 perchloric acid 12 A" 191 -92 -283 -2.087
BF3+ boron trifluoride cation 5 B2 1791 573 -1217 3.124
NaH sodium hydride 1 Σ 1133 1803 670 0.628
PF5 Phosphorus pentafluoride 4 A2" 575 380 -195 1.514
PF5 Phosphorus pentafluoride 6 E' 533 344 -189 1.549
PF5 Phosphorus pentafluoride 7 torsion E' 174 81 -93 2.135
PF5 Phosphorus pentafluoride 8 E" 520 332 -188 1.567
NH3+ ammonia cation 2 A2" 903 638 -265 1.416
NaF sodium fluoride 1 Σ 529 766 237 0.690
MgH2 magnesium dihydride 2 Σu 1572 2100 529 0.748
HNO3 Nitric acid 7 A' 579 388 -191 1.491
HNO3 Nitric acid 8 A" 762 508 -254 1.500
H2O2 Hydrogen peroxide 4 torsion A 371 151 -220 2.465
HN3 hydrogen azide 5 A' 534 379 -156 1.411
HN3 hydrogen azide 6 A" 607 428 -179 1.418
F2SO Thionyl Fluoride 1 A' 1335 969 -366 1.377
F2SO Thionyl Fluoride 3 A' 530 346 -184 1.533
F2SO Thionyl Fluoride 4 A' 378 239 -139 1.579
F2SO Thionyl Fluoride 6 A" 393 265 -128 1.482
GaF3 Gallium trifluoride 2 A2" 202 126 -76 1.603
GaF3 Gallium trifluoride 3 E' 745 374 -371 1.991
GaF3 Gallium trifluoride 4 E' 192 -288 -480 -0.666
GeF4 Germanium tetrafluoride 3 T2 807 569 -238 1.419
GeF4 Germanium tetrafluoride 4 T2 274 193 -81 1.417
SF4 Sulfur tetrafluoride 3 A1 532 356 -176 1.496
SF4 Sulfur tetrafluoride 4 A1 228 91 -137 2.494
SF4 Sulfur tetrafluoride 9 B2 475 343 -132 1.385
IF5 pentafluoroiodine 1 A1 710 497 -213 1.428
IF5 pentafluoroiodine 2 A1 616 443 -173 1.391
IF5 pentafluoroiodine 4 B1 276 169 -107 1.631
IF5 pentafluoroiodine 9 E 189 120 -69 1.580
SeF6 Selenium hexafluoride 4 T1u 437 278 -159 1.570
SeF6 Selenium hexafluoride 5 T2g 405 251 -154 1.612
SeF6 Selenium hexafluoride 6 T2u 264 173 -91 1.524
AlF3 Aluminum trifluoride 2 A2" 297 210 -87 1.415
CaBr2 Calcium dibromide 3 Πu 72 49 -23 1.461
ClF3 Chlorine trifluoride 4 B1 328 188 -140 1.742
ClF3 Chlorine trifluoride 6 B2 442 309 -133 1.431
NH2OH hydroxylamine 9 torsion A" 386 204 -182 1.889
HeH+ Helium hydride cation 1 Σ 2911 2181 -730 1.335
N2O Nitrous oxide 3 Π 589 397 -192 1.483
OClO- Chlorine dioxide anion 1 A1 790 525 -265 1.505
OClO- Chlorine dioxide anion 2 A1 418 167 -251 2.502
OClO- Chlorine dioxide anion 3 B2 823 506 -317 1.627
OClO Chlorine dioxide 1 A1 946 670 -275 1.410
OClO Chlorine dioxide 2 A1 448 225 -223 1.990
OClO Chlorine dioxide 3 B2 1110 643 -467 1.726
NO2+ Nitrogen dioxide cation 3 Πu 639 373 -266 1.714
BCl3+ Boron Trichloride cation 3 E' 1104 672 -432 1.643
SF5 Sulfur pentafluoride 3 A1 554 332 -222 1.670
SF5 Sulfur pentafluoride 8 E 525 321 -203 1.633
SF5 Sulfur pentafluoride 9 E 387 184 -203 2.107
C3O Tricarbon monoxide 5 Π 109 171 62 0.637
AsSe Arsenic monoselenide 1 Σ 280 411 131 0.681
GaO Gallium monoxide 1 Σ 755 1148 393 0.658
NaO2 Sodium superoxide 2 A1 391 625 235 0.625
NaO2 Sodium superoxide 3 B2 333 500 167 0.665
Li2O dilithium oxide 3 Πu 112 176 64 0.634
SiC2 Silicon dicarbide 3 B2 196 -214 -410 -0.917
C3 carbon trimer 3 Πu 63 151 88 0.420
Ga2H6 digallane 13 B2u 760 484 -276 1.569
Ga2H6 digallane 17 B3u 1273 816 -457 1.561
Ga2H6 digallane 18 B3u 671 -704 -1375 -0.953
C4 Carbon tetramer 4 Πg 323 191 -132 1.695
C4 Carbon tetramer 5 Πu 160 116 -44 1.381
S3 Sulfur trimer 2 A1 281 589 308 0.477
NI3 Nitrogen triiodide 1 A1 279 405 126 0.689
NI3 Nitrogen triiodide 3 E 354 548 194 0.645
GaCl3 Gallium trichloride 3 E' 464 325 -139 1.429
GaCl3 Gallium trichloride 4 E' 131 -37 -168 -3.560
SeF4 Selenium tetrafluoride 3 A1 361 260 -101 1.390
SeF4 Selenium tetrafluoride 4 A1 156 87 -69 1.790
SeF4 Selenium tetrafluoride 9 B2 409 281 -128 1.454
XeF2 Xenon difluoride 1 Σg 517 320 -196 1.612
XeF2 Xenon difluoride 3 Πu 213 123 -90 1.734
XeF4 Xenon tetrafluoride 1 A1g 554 308 -246 1.799
XeF4 Xenon tetrafluoride 2 A2u 291 143 -148 2.035
XeF4 Xenon tetrafluoride 3 B1g 524 273 -251 1.919
XeF4 Xenon tetrafluoride 4 B2g 218 80 -138 2.714
XeF4 Xenon tetrafluoride 5 B2u 216 101 -115 2.134
XeF4 Xenon tetrafluoride 7 Eu 161 -50 -211 -3.199
KrF2 Krypton difluoride 3 Πu 235 150 -85 1.567
TiH Titanium monohydride 1 Σ 1385 1797 412 0.771
SiH2D2 silane-d2 8 B2 1601 2429 828 0.659
SF5Cl sulfur chloropentafluoride 3 A1 603 397 -206 1.519
SF5Cl sulfur chloropentafluoride 4 A1 404 287 -116 1.405
SF5Cl sulfur chloropentafluoride 5 B1 504 294 -210 1.716
SF5Cl sulfur chloropentafluoride 9 E 592 339 -253 1.747
SF5Cl sulfur chloropentafluoride 10 E 441 260 -181 1.698
SF5Cl sulfur chloropentafluoride 11 E 273 160 -113 1.710
H3PO Phosphine oxide 6 E 853 595 -258 1.433
GaF Gallium monofluoride 1 Σ 616 1033 417 0.596
MgH magnesium monohydride 1 Σ 1432 1837 405 0.780
C2H4O4 Formic acid dimer 2 Ag 2949 1994 -955 1.479
C2H4O4 Formic acid dimer 9 Ag 137 222 85 0.618
C2H4O4 Formic acid dimer 24 Bu 268 587 319 0.457
NH4 Ammonium radical 2 E 1581 887 -694 1.783
B4H10 Tetraborane(10) 11 A1 785 541 -244 1.452
B4H10 Tetraborane(10) 12 A1 559 208 -351 2.683
B4H10 Tetraborane(10) 19 A2 662 382 -280 1.732
B4H10 Tetraborane(10) 36 B2 236 361 125 0.653
B5H9 pentaborane9 13 B1 240 612 372 0.392
B5H9 pentaborane9 18 B2 600 420 -180 1.430
AlP Aluminum monophosphide 1 Σ 379 572 193 0.662
AlP Aluminum monophosphide 1 Σ 470 712 242 0.660
OBrO Bromine dioxide radical 2 A1 312 210 -102 1.487
OBrO Bromine dioxide radical 3 B2 849 589 -259 1.440
OPCl Phosphorus oxychloride 2 A' 308 469 161 0.657
OPCl Phosphorus oxychloride 3 A' 492 281 -211 1.752
S2N2 Disulfur dinitride 6 B3u 474 299 -175 1.584
H2OH2O water dimer 6 A' 311 564 253 0.552
H2OH2O water dimer 7 A' 143 353 210 0.405
H2OH2O water dimer 8 A' 103 299 196 0.345
H2OH2O water dimer 10 A" 523 843 320 0.620
H2OH2O water dimer 11 A" 108 343 235 0.315
Na2 Sodium diatomic 1 Σg 158 431 273 0.366
F3- trifluoride anion 2 Σu 550 815 265 0.675
H2POH Phosphinous acid 9 A" 375 150 -226 2.506
Mg2 Magnesium diatomic 1 Σg 48 274 226 0.175
ClOF3 Chlorine trifluoride oxide 1 A' 1222 665 -557 1.838
ClOF3 Chlorine trifluoride oxide 2 A' 694 490 -204 1.418
ClOF3 Chlorine trifluoride oxide 4 A' 482 239 -243 2.014
ClOF3 Chlorine trifluoride oxide 5 A' 319 207 -112 1.538
ClOF3 Chlorine trifluoride oxide 6 A' 224 77 -147 2.894
ClOF3 Chlorine trifluoride oxide 8 A" 499 258 -241 1.935
ClOF3 Chlorine trifluoride oxide 9 A" 412 246 -166 1.674
CHFCl Chlorofluoromethyl radical 6 A 540 347 -193 1.555
BrONO2 Bromine nitrate 8 A" 728 483 -245 1.508
NH2NN+ hydrazoic acid, protonated 6 A' 489 343 -146 1.426
H2CNCN cyanamide, methylene 3 A' 2208 2969 761 0.744
H2CNCN cyanamide, methylene 4 A' 1621 2075 454 0.781
C2H3NO Nitrosoethylene 11 A' 490 278 -212 1.762
H2COO Dioxymethyl radical 8 A" 848 602 -246 1.408
SNO Nitrogen oxide sulfide 3 A' 792 430 -362 1.841
ONNO NO dimer 2 A1 239 538 299 0.445
ONNO NO dimer 3 A1 135 276 141 0.487
ONNO NO dimer 6 B2 429 676 247 0.635
INO Nitrosyl iodide 2 A' 216 532 316 0.406
INO Nitrosyl iodide 3 A' 470 293 -177 1.602
HOSH hydrogen thioperoxide 6 A 445 307 -138 1.451
ClONO chlorine nitrite 4 A' 406 615 209 0.660
ZnCN Zinc monocyanide 3 Π 212 347 135 0.610
ONONO Nitrosyl nitrite 9 B2 380 585 205 0.650
NSO sulfinyl amidogen 1 A' 1202 848 -354 1.417
NSO sulfinyl amidogen 2 A' 1010 680 -330 1.485