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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 MP2=FULL/STO-3G
Calculated values were scaled by 0.8889.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 362 162 0.552
CH3SOCH3 Dimethyl sulfoxide 9 A' 1006 702 -304 1.434
CH3SOCH3 Dimethyl sulfoxide 10 A' 672 456 -216 1.475
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 233 -100 1.430
C2H6O2S Dimethyl sulfone 6 A1 1013 603 -410 1.680
C2H6O2S Dimethyl sulfone 7 A1 703 460 -243 1.527
C2H6O2S Dimethyl sulfone 8 A1 496 261 -235 1.902
C2H6O2S Dimethyl sulfone 9 A1 294 188 -106 1.560
C2H6O2S Dimethyl sulfone 13 A2 326 188 -138 1.731
C2H6O2S Dimethyl sulfone 17 B1 1269 928 -341 1.368
C2H6O2S Dimethyl sulfone 18 B1 986 555 -431 1.775
C2H6O2S Dimethyl sulfone 19 B1 396 253 -143 1.566
C2H6O2S Dimethyl sulfone 20 B1 262 113 -149 2.317
C2H6O2S Dimethyl sulfone 27 B2 465 237 -228 1.959
C2H4+ Ethylene cation 4 torsion Au 84 268 184 0.314
CH2I2 Diiodomethane 3 A1 704 498 -206 1.415
CH2I2 Diiodomethane 4 A1 285 124 -161 2.300
CHONH2 formamide 12 torsion A" 289 -539 -827 -0.536
CH3SCH3+ dimethyl sulfide cation 15 B1 172 108 -64 1.593
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 200 -76 1.380
CH3NO2 Methane, nitro- 9 A' 603 430 -173 1.401
C3F8 perfluoropropane 9 A1 151 93 -58 1.621
C3F8 perfluoropropane 13 A2 276 159 -117 1.740
C3F8 perfluoropropane 19 B1 219 138 -81 1.584
C3F8 perfluoropropane 27 B2 276 195 -81 1.413
CF2CCl2 difluorodichloroethylene 12 B2 192 135 -57 1.427
C6H4O2 parabenzoquinone 30 B3u 109 73 -35 1.477
CH2BrCH2Br Ethane, 1,2-dibromo- 10 torsion Au 118 84 -34 1.402
CH2BrCH2Br Ethane, 1,2-dibromo- 10 A 91 67 -24 1.353
CH3CH2CH2Br n-propyl bromide 27 torsion A" 133 97 -36 1.378
CH3CH2CH2CH3 Butane 5 Ag 1442 397 -1045 3.635
CH3CH2CH2CH3 Butane 8 Ag 1151 839 -312 1.372
CH3CH2CH2CH3 Butane 30 Bu 1461 3028 1567 0.483
CH3CH2CH2CH3 Butane 34 Bu 1009 3159 2150 0.319
CH2BrCH2Cl 1-bromo-2-chloroethane 18 A" 123 88 -35 1.402
CH2ClCH2Cl Ethane, 1,2-dichloro- 10 A 125 87 -38 1.435
C3H6O 2-Propen-1-ol 24 A 188 78 -111 2.427
CH2ClCHO chloroacetaldehyde 15 torsion A 27 65 38 0.417
CH2ClCHO chloroacetaldehyde 15 A" 59 108 49 0.548
CHSNH2 thioformamide 12 A" 393 -506 -899 -0.777
C3F6 hexafluoropropene 13 A' 289 199 -90 1.455
C3F6 hexafluoropropene 21 A" 60 -9 -69 -6.883
CH3CH2CHO Propanal 24 torsion A" 135 87 -48 1.550
CO2 Carbon dioxide 3 Πu 667 425 -242 1.569
CH2CClCHCH2 1,3-Butadiene, 2-chloro- 24 A" 144 106 -38 1.361
C2H2O4 Oxalic Acid 7 Ag 405 266 -139 1.521
C2H2O4 Oxalic Acid 18 Bu 264 49 -215 5.353
KCN Potassium cyanide 3 A' 139 229 90 0.608
C4H8 cyclobutane 6 torsion A1 199 95 -104 2.086
C3H4N2 1H-Imidazole 21 A" 539 388 -151 1.390
CH2N4 1H-Tetrazole 15 A" 578 394 -184 1.468
C2H4O3 trioxolane124 21 B 193 102 -91 1.892
C2H2N4 sym-tetrazine 13 B2u 883 459 -424 1.926
N3P3 1,3,5,2,4,6-Triazatriphosphorine 6 E' 718 503 -215 1.428
CF2O Carbonic difluoride 4 B1 774 560 -214 1.383
CF3CHF2 pentafluoroethane 11 A' 250 184 -66 1.361
CF3CHF2 pentafluoroethane 17 A" 208 148 -60 1.407
CF3CHF2 pentafluoroethane 18 torsion A" 75 8 -67 9.411
CHF2CHF2 1,1,2,2-tetrafluoroethane 9 Au 210 150 -60 1.397
CHF2CHF2 1,1,2,2-tetrafluoroethane 10 Au 82 25 -57 3.265
NH2CN cyanamide 5 torsion A' 408 797 389 0.512
NH2CN cyanamide 6 A' 487 342 -145 1.423
CH3CHFCH3 2-Fluoropropane 15 A' 262 192 -70 1.364
CH3CHFCH3 2-Fluoropropane 27 A" 243 166 -77 1.464
CHF2CH2F Ethane, 1,1,2-trifluoro 18 A 117 48 -69 2.433
C4H6O2 2,3-Butanedione 21 torsion Bg 240 80 -160 2.988
C4H6O2 2,3-Butanedione 30 Bu 250 174 -76 1.437
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1030 -361 1.350
CH2CO Ketene 6 B1 528 374 -154 1.413
C3O2 Carbon suboxide 7 Πu 61 115 54 0.531
HCNO fulminic acid 5 torsion Π 224 -623 -848 -0.359
CH3OC2H5 Ethane, methoxy- 29 A" 248 179 -69 1.387
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 658 -2421 4.682
P(CH3)3 trimethylphosphine 22 E 259 173 -86 1.495
C2H4F2 1,2-difluoroethane 10 torsion Au 117 70 -47 1.679
C2H4F2 1,2-difluoroethane 10 A 147 95 -52 1.547
C2F2 difluoroacetylene 4 Πg 270 133 -137 2.027
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 18 torsion A" 138 89 -49 1.556
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 18 A 128 88 -40 1.454
C5H8O Methyl cyclopropyl ketone 36 A" 61 30 -31 2.001
CH2CHCH2F Allyl Fluoride 21 torsion A" 164 111 -53 1.481
CH2CHCH2F Allyl Fluoride 21 A 108 77 -31 1.399
H2CS- thioformaldehyde anion 4 B1 450 -429 -879 -1.048
CaO Calcium monoxide 1 Σ 723 263 -460 2.752
GeO2 Germanium dioxide 3 Πu 196 105 -90 1.858
LiOH lithium hydroxide 2 Σ 871 1248 377 0.698
LiOH lithium hydroxide 3 Π 257 723 466 0.355
H2 Hydrogen diatomic 1 Σg 4161 4663 501 0.892
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 331 -125 1.378
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 107 -64 1.600
Si2H6 disilane 4 torsion A1u 131 94 -37 1.390
FCO Carbonyl fluoride 1 A' 1862 4073 2212 0.457
FCO Carbonyl fluoride 2 A' 1026 706 -321 1.454
FCO+ Carbonyl fluoride cation 3 Π 650 358 -292 1.817
C2H Ethynyl radical 2 Σ 1841 2273 432 0.810
C2H Ethynyl radical 3 torsion Π 372 867 495 0.429
CH3 Methyl radical 2 torsion A2" 606 -426 -1032 -1.425
CF3+ Trifluoromethyl cation 2 A2" 809 563 -246 1.436
CNN Diazocarbene 3 Π 396 268 -128 1.478
SF6 Sulfur Hexafluoride 1 A1g 774 562 -211 1.376
SF6 Sulfur Hexafluoride 4 T1u 616 370 -246 1.665
SF6 Sulfur Hexafluoride 5 T2g 525 308 -217 1.703
SF6 Sulfur Hexafluoride 6 T2u 347 217 -130 1.600
CH2OH Hydroxymethyl radical 8 torsion A 482 794 312 0.607
CH2OH Hydroxymethyl radical 9 torsion A 234 455 221 0.515
HCCN cyanomethylene 3 Σ 1179 682 -497 1.728
HCCN cyanomethylene 4 Π 383 641 258 0.597
HCCN cyanomethylene 5 Π 129 389 261 0.331
SO2F2 Sulfuryl fluoride 1 A1 1269 804 -465 1.578
SO2F2 Sulfuryl fluoride 2 A1 848 603 -245 1.407
SO2F2 Sulfuryl fluoride 3 A1 544 267 -277 2.035
SO2F2 Sulfuryl fluoride 4 A1 385 200 -185 1.929
SO2F2 Sulfuryl fluoride 5 A2 388 197 -191 1.965
SO2F2 Sulfuryl fluoride 6 B1 885 622 -263 1.424
SO2F2 Sulfuryl fluoride 7 B1 539 236 -303 2.288
SO2F2 Sulfuryl fluoride 8 B2 1502 858 -644 1.751
SO2F2 Sulfuryl fluoride 9 B2 553 281 -272 1.967
CH3SO2NH2 methanesulfonamide 9 A' 881 642 -239 1.372
CH3SO2NH2 methanesulfonamide 11 A' 689 489 -200 1.408
CH3SO2NH2 methanesulfonamide 12 A' 533 265 -268 2.010
CH3SO2NH2 methanesulfonamide 13 A' 493 230 -263 2.142
CH3SO2NH2 methanesulfonamide 14 A' 318 197 -121 1.610
CH3SO2NH2 methanesulfonamide 20 A" 960 670 -290 1.432
CH3SO2NH2 methanesulfonamide 21 A" 429 257 -172 1.672
CH2Cl chloromethyl radical 4 B1 402 -547 -949 -0.734
TeO2 Tellurium Dioxide 1 A1 823 267 -556 3.080
SeO2 Selenium dioxide 3 B2 966 1873 908 0.515
SO2 Sulfur dioxide 3 B2 1362 1819 457 0.749
SO3 Sulfur trioxide 1 A1' 1065 780 -285 1.366
SO3 Sulfur trioxide 2 A2" 498 168 -330 2.970
SO3 Sulfur trioxide 4 E' 530 252 -278 2.105
BF3+ boron trifluoride cation 5 B2 1791 2794 1004 0.641
NaH sodium hydride 1 Σ 1133 1926 793 0.588
PF5 Phosphorus pentafluoride 4 A2" 575 409 -166 1.407
PF5 Phosphorus pentafluoride 6 E' 533 373 -160 1.428
PF5 Phosphorus pentafluoride 7 torsion E' 174 101 -73 1.727
PF5 Phosphorus pentafluoride 8 E" 520 359 -161 1.448
NH3+ ammonia cation 2 A2" 903 618 -286 1.463
NaF sodium fluoride 1 Σ 529 813 284 0.650
KH Potassium hydride 1 Σ 955 1368 413 0.698
MgH2 magnesium dihydride 2 Σu 1572 2214 642 0.710
HNO3 Nitric acid 6 A' 647 479 -168 1.352
HNO3 Nitric acid 7 A' 579 396 -183 1.461
HNO3 Nitric acid 8 A" 762 488 -274 1.563
SOCl2 thionyl chloride 4 A' 194 103 -91 1.879
SOCl2 thionyl chloride 5 A" 455 330 -125 1.379
H2O2 Hydrogen peroxide 4 torsion A 371 142 -229 2.620
N2 Nitrogen diatomic 1 Σg 2330 1484 -846 1.570
N2 Nitrogen diatomic 1 Σg 1733 1073 -661 1.616
F2 Fluorine diatomic 1 Σg 894 1301 407 0.687
O2+ diatomic oxygen cation 1 Σg 1873 944 -929 1.984
HN3 hydrogen azide 6 A" 607 396 -211 1.533
HN3+ Hydrazoic acid cation 2 A' 1850 3026 1176 0.611
HN3+ Hydrazoic acid cation 4 A' 850 618 -232 1.376
F2SO Thionyl Fluoride 3 A' 530 371 -160 1.430
F2SO Thionyl Fluoride 4 A' 378 257 -120 1.468
F2SO Thionyl Fluoride 6 A" 393 273 -120 1.440
FOOF Perfluoroperoxide 2 A 630 1010 380 0.624
FOOF Perfluoroperoxide 4 torsion A 202 130 -72 1.554
FOOF Perfluoroperoxide 5 B 614 1158 544 0.530
GaF3 Gallium trifluoride 2 A2" 202 120 -82 1.684
GaF3 Gallium trifluoride 3 E' 745 409 -336 1.820
GaF3 Gallium trifluoride 4 E' 192 -271 -463 -0.708
IF5 pentafluoroiodine 1 A1 710 495 -215 1.435
IF5 pentafluoroiodine 2 A1 616 352 -264 1.751
IF5 pentafluoroiodine 4 B1 276 159 -117 1.735
IF5 pentafluoroiodine 5 B2 604 401 -203 1.505
IF5 pentafluoroiodine 9 E 189 112 -77 1.694
SeF6 Selenium hexafluoride 4 T1u 437 304 -133 1.436
SeF6 Selenium hexafluoride 5 T2g 405 275 -130 1.472
SeF6 Selenium hexafluoride 6 T2u 264 190 -74 1.392
AlH3 aluminum trihydride 3 E' 1883 2352 469 0.801
AsF5 Arsenic pentafluoride 7 E' 123 86 -37 1.435
FNO Nitrosyl fluoride 1 A' 1844 1196 -648 1.542
CaBr2 Calcium dibromide 3 Πu 72 53 -19 1.357
NH2OH hydroxylamine 9 torsion A" 386 185 -201 2.086
N2O Nitrous oxide 2 Σ 1285 911 -374 1.411
N2O Nitrous oxide 3 Π 589 388 -201 1.517
O3 Ozone 3 B2 1042 2463 1421 0.423
BN boron nitride 1 Σ 1490 2031 541 0.734
OClO- Chlorine dioxide anion 1 A1 790 488 -302 1.619
OClO- Chlorine dioxide anion 2 A1 418 119 -299 3.504
OClO- Chlorine dioxide anion 3 B2 823 524 -299 1.572
OClO Chlorine dioxide 1 A1 946 1744 799 0.542
OClO Chlorine dioxide 2 A1 448 180 -268 2.493
NO Nitric oxide 1 Σ 1876 2868 992 0.654
NO+ nitric oxide cation 1 Σ 2344 1096 -1248 2.139
NO2 Nitrogen dioxide 3 B2 1618 2102 484 0.770
NO2+ Nitrogen dioxide cation 3 Πu 639 368 -271 1.735
N2O3 Dinitrogen trioxide 6 A' 241 363 122 0.664
N2O3 Dinitrogen trioxide 7 A' 205 329 124 0.624
N2O3 Dinitrogen trioxide 9 torsion A" 63 211 148 0.299
SF5 Sulfur pentafluoride 3 A1 554 355 -199 1.560
SF5 Sulfur pentafluoride 7 E 818 1862 1045 0.439
SF5 Sulfur pentafluoride 8 E 525 364 -160 1.440
C3O Tricarbon monoxide 5 Π 109 179 70 0.609
Al2H6 dialane 12 B2u 1935 2376 441 0.814
Al2H6 dialane 16 B3u 1917 2324 407 0.825
AsSe Arsenic monoselenide 1 Σ 280 413 133 0.678
NaO2 Sodium superoxide 2 A1 391 655 264 0.596
NaO2 Sodium superoxide 3 B2 333 704 371 0.473
FO Oxygen monofluoride 1 Σ 1033 3685 2652 0.280
SiC2 Silicon dicarbide 3 B2 196 -407 -603 -0.482
C3 carbon trimer 3 Πu 63 188 124 0.338
LiO2 Lithium dioxide 3 B2 509 925 416 0.550
Ga2H6 digallane 17 B3u 1273 821 -452 1.550
Ga2H6 digallane 18 B3u 671 109 -562 6.168
CaOH Calcium monohydroxide 3 Π 353 -212 -565 -1.667
NeH+ neon hydrogen cation 1 Σ 2678 3279 602 0.817
BrNO Nitrosyl bromide 1 A' 1799 1255 -544 1.433
GaCl3 Gallium trichloride 3 E' 464 335 -129 1.385
GaCl3 Gallium trichloride 4 E' 131 60 -71 2.187
H2S2 Disulfane 4 torsion A 417 295 -123 1.416
SeF4 Selenium tetrafluoride 4 A1 156 114 -42 1.367
SeF4 Selenium tetrafluoride 9 B2 409 300 -109 1.365
GaH3 Gallium trihydride 4 E' 758 538 -220 1.408
FSSF Difluorodisulfane 4 torsion A 183 107 -76 1.712
TiH Titanium monohydride 1 Σ 1385 1907 522 0.726
SiH2D2 silane-d2 8 B2 1601 2506 905 0.639
SF5Cl sulfur chloropentafluoride 3 A1 603 413 -189 1.458
SF5Cl sulfur chloropentafluoride 4 A1 404 298 -106 1.356
SF5Cl sulfur chloropentafluoride 5 B1 504 302 -202 1.668
SF5Cl sulfur chloropentafluoride 9 E 592 349 -243 1.697
SF5Cl sulfur chloropentafluoride 10 E 441 270 -171 1.635
SF5Cl sulfur chloropentafluoride 11 E 273 169 -104 1.619
SO Sulfur monoxide 1 Σ 1054 765 -290 1.379
H3PO Phosphine oxide 6 E 853 597 -256 1.429
GaF Gallium monofluoride 1 Σ 616 1029 414 0.598
MgH magnesium monohydride 1 Σ 1432 1993 561 0.719
MgH+ magnesium monohydride cation 1 Σ 1635 2182 547 0.749
AlH2 aluminum dihydride 1 A1 1770 2199 429 0.805
AlH2 aluminum dihydride 3 B2 1807 2248 441 0.804
C2H4O4 Formic acid dimer 24 Bu 268 518 250 0.517
ClONO2 Chlorine nitrate 8 A" 711 470 -241 1.512
ClONO2 Chlorine nitrate 9 torsion A" 124 74 -49 1.662
NH4 Ammonium radical 2 E 1581 899 -682 1.758
SCN thiocyanato radical 1 Σ 1942 2977 1035 0.652
ClOO chloroperoxy radical 2 A' 414 673 259 0.615
ClOO chloroperoxy radical 3 A' 201 364 162 0.554
PN Phosphorus mononitride 1 Σ 1323 780 -543 1.697
B4H10 Tetraborane(10) 11 A1 785 519 -266 1.513
B4H10 Tetraborane(10) 12 A1 559 225 -334 2.486
B4H10 Tetraborane(10) 19 A2 662 402 -260 1.646
FSN Thiazyl fluoride 1 A' 1372 1000 -372 1.372
AlH4- Aluminum tetrahydride anion 3 T2 1628 2156 528 0.755
B5H9 pentaborane9 13 B1 240 630 390 0.381
B5H9 pentaborane9 18 B2 600 407 -193 1.473
AlP Aluminum monophosphide 1 Σ 379 565 186 0.671
AlP Aluminum monophosphide 1 Σ 470 791 321 0.594
OBrO Bromine dioxide radical 2 A1 312 199 -113 1.569
OBrO Bromine dioxide radical 3 B2 849 554 -295 1.532
OPCl Phosphorus oxychloride 2 A' 308 450 142 0.684
OPCl Phosphorus oxychloride 3 A' 492 277 -215 1.774
NCO isocyanato radical 2 Σ 1267 838 -429 1.512
S2N2 Disulfur dinitride 4 B2u 790 2629 1840 0.300
H2OH2O water dimer 6 A' 311 474 163 0.657
H2OH2O water dimer 7 A' 143 283 140 0.505
H2OH2O water dimer 8 A' 103 241 138 0.427
H2OH2O water dimer 11 A" 108 294 186 0.367
Na2 Sodium diatomic 1 Σg 158 451 293 0.349
F3- trifluoride anion 2 Σu 550 856 306 0.643
H2POH Phosphinous acid 9 A" 375 113 -262 3.312
AsN Arsenic mononitride 1 Σ 1058 548 -510 1.930
Mg2 Magnesium diatomic 1 Σg 48 206 158 0.232
CHFCl Chlorofluoromethyl radical 6 A 540 356 -184 1.516
BrONO2 Bromine nitrate 8 A" 728 471 -257 1.546
HNB hydrogen nitrogen boron 3 Π 433 641 209 0.675
NH2NN+ hydrazoic acid, protonated 2 A' 2318 1588 -730 1.460
NH2NN+ hydrazoic acid, protonated 6 A' 489 284 -205 1.725
H2CNCN cyanamide, methylene 3 A' 2208 3019 811 0.731
ClSO Sulfur chloride oxide 1 A' 1163 829 -334 1.403
H2COO Dioxymethyl radical 8 A" 848 567 -281 1.496
NNS Nitrogen sulfide 1 Σ 2048 1508 -540 1.358
SNO Nitrogen oxide sulfide 1 A' 1527 862 -665 1.771
SNO Nitrogen oxide sulfide 3 A' 792 382 -410 2.072
ONNO NO dimer 1 A1 1868 1326 -542 1.409
ONNO NO dimer 2 A1 239 586 346 0.409
ONNO NO dimer 3 A1 135 403 268 0.334
ONNO NO dimer 4 torsion A2 117 290 173 0.404
INO Nitrosyl iodide 1 A' 1785 1287 -498 1.387
INO Nitrosyl iodide 2 A' 216 505 289 0.427
INO Nitrosyl iodide 3 A' 470 258 -212 1.820
SSCl2 Thiothionyl chloride 5 A" 377 276 -101 1.364
HOSH hydrogen thioperoxide 6 A 445 283 -162 1.571
ClONO chlorine nitrite 1 A' 1715 1263 -452 1.358
ClONO chlorine nitrite 4 A' 406 601 195 0.676
BrONO Bromine nitrite 1 A' 1723 1218 -505 1.415
HSO3 Hydroxysulfonyl radical 3 A 1296 922 -374 1.406
ZnCH2 Zinc methylene 6 B2 544 324 -220 1.679
ONONO Nitrosyl nitrite 1 A1 1740 1236 -504 1.408
ONONO Nitrosyl nitrite 7 B2 1697 1200 -497 1.414
ONONO Nitrosyl nitrite 9 B2 380 576 196 0.660
SiH5+ Silane, protonated 1 A' 3694 4307 613 0.858
NSO sulfinyl amidogen 1 A' 1202 834 -368 1.442