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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 HF/CEP-31G
Calculated values were scaled by 0.9014.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 171 58 0.662
C4H10O Ethoxy ethane 12 A1 240 174 -66 1.380
C4H10O Ethoxy ethane 20 A2 137 81 -56 1.682
CH3OH Methyl alcohol 12 torsion A" 200 290 90 0.689
C2H6O2S Dimethyl sulfone 6 A1 1013 653 -360 1.552
C2H6O2S Dimethyl sulfone 7 A1 703 504 -199 1.395
C2H6O2S Dimethyl sulfone 8 A1 496 252 -244 1.966
C2H6O2S Dimethyl sulfone 9 A1 294 205 -89 1.432
C2H6O2S Dimethyl sulfone 13 A2 326 205 -121 1.588
C2H6O2S Dimethyl sulfone 18 B1 986 670 -316 1.471
C2H6O2S Dimethyl sulfone 19 B1 396 235 -161 1.686
C2H6O2S Dimethyl sulfone 20 B1 262 145 -117 1.811
C2H6O2S Dimethyl sulfone 27 B2 465 264 -201 1.759
C2H4+ Ethylene cation 4 torsion Au 84 332 248 0.253
HCN+ hydrogen cyanide cation 2 Σ 1800 1237 -563 1.455
CH3SH+ Methanethiol cation 8 A' 687 498 -189 1.378
CH3CH2NH2 Ethylamine 13 A' 773 572 -201 1.351
CH2I2 Diiodomethane 3 A1 704 451 -253 1.560
CH2I2 Diiodomethane 4 A1 285 115 -170 2.472
CH2I2 Diiodomethane 9 B2 738 551 -187 1.340
CHONH2 formamide 12 torsion A" 289 497 209 0.580
CH3SCH3+ dimethyl sulfide cation 15 B1 172 85 -87 2.026
C3H6O 2-Propen-1-ol 24 A 188 98 -90 1.927
CH2ClCHO chloroacetaldehyde 15 torsion A 27 65 38 0.414
CH2ClCHO chloroacetaldehyde 15 A" 59 121 62 0.490
C3F6 hexafluoropropene 21 A" 60 29 -31 2.046
C4H9N Pyrrolidine 36 A" 65 25 -40 2.581
C5H8 Cyclopentene 18 torsion A' 254 157 -97 1.619
C4H8 cyclobutane 6 torsion A1 199 148 -51 1.343
C2H2N4 sym-tetrazine 18 B3u 254 383 129 0.662
N2H4 Hydrazine 12 B 966 676 -290 1.428
SiC silicon monocarbide 1 Σ 953 669 -285 1.425
C4H6O2 2,3-Butanedione 21 torsion Bg 240 103 -137 2.331
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 955 -436 1.457
C6H4 Benzyne 24 B2 472 340 -132 1.388
C2H3NO3 Oxamic acid 3 A' 2600 3466 866 0.750
C2H3NO3 Oxamic acid 21 A" 162 52 -110 3.127
C3O2 Carbon suboxide 7 Πu 61 158 97 0.387
HCNO fulminic acid 3 Σ 1254 817 -437 1.534
HCNO fulminic acid 5 torsion Π 224 460 236 0.487
CH3OC2H5 Ethane, methoxy- 29 A" 248 178 -70 1.393
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 703 -2376 4.379
C5H8 1,4-Pentadiene 16 A 137 287 150 0.478
P(CH3)3 trimethylphosphine 22 E 259 175 -84 1.484
CH3SSCH3 Disulfide, dimethyl 13 torsion A 117 67 -50 1.754
H2CS- thioformaldehyde anion 4 B1 450 140 -310 3.207
C4N2 2-Butynedinitrile 7 Πg 263 150 -113 1.751
C4H6O Cyclobutanone 13 A2 909 678 -231 1.341
C4H6O Cyclobutanone 20 B1 63 43 -20 1.455
CaO Calcium monoxide 1 Σ 723 450 -273 1.606
MgO magnesium oxide 1 Σ 775 542 -233 1.431
LiOH lithium hydroxide 3 Π 257 495 239 0.518
ZnO zinc monoxide 1 Σ 720 500 -220 1.439
SiF2 Silicon difluoride 2 A1 278 209 -70 1.334
SiF2+ Silicon difluoride cation 2 A1 350 241 -109 1.451
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 214 70 0.672
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 121 -50 1.411
Si2H6 disilane 4 torsion A1u 131 98 -33 1.340
CN Cyano radical 1 Σ 2042 1478 -564 1.382
C2H+ Ethynyl cation 3 Π 550 829 279 0.663
CH3 Methyl radical 2 torsion A2" 606 436 -171 1.392
C4H9N Cyclobutylamine 21 A' 174 130 -44 1.339
SF6 Sulfur Hexafluoride 4 T1u 616 415 -201 1.484
SF6 Sulfur Hexafluoride 5 T2g 525 351 -174 1.495
SF6 Sulfur Hexafluoride 6 T2u 347 243 -104 1.427
CH2OH Hydroxymethyl radical 9 torsion A 234 347 113 0.674
C6H8 (Z)-hexa-1,3,5-triene 19 torsion A2 264 143 -121 1.848
C6H8 (Z)-hexa-1,3,5-triene 24 torsion B1 358 99 -259 3.633
HCCN cyanomethylene 5 Π 129 -381 -510 -0.338
SO2F2 Sulfuryl fluoride 1 A1 1269 734 -535 1.729
SO2F2 Sulfuryl fluoride 2 A1 848 524 -324 1.619
SO2F2 Sulfuryl fluoride 3 A1 544 318 -226 1.712
SO2F2 Sulfuryl fluoride 4 A1 385 226 -159 1.703
SO2F2 Sulfuryl fluoride 5 A2 388 221 -167 1.752
SO2F2 Sulfuryl fluoride 7 B1 539 274 -265 1.968
SO2F2 Sulfuryl fluoride 8 B2 1502 599 -903 2.509
SO2F2 Sulfuryl fluoride 9 B2 553 298 -255 1.853
H2CCCCH2 Butatriene 16 B3g 330 197 -133 1.678
C3H3 Propargyl radical 7 B1 490 359 -131 1.366
CH3SO2NH2 methanesulfonamide 11 A' 689 512 -177 1.345
CH3SO2NH2 methanesulfonamide 12 A' 533 297 -236 1.795
CH3SO2NH2 methanesulfonamide 13 A' 493 268 -225 1.843
CH3SO2NH2 methanesulfonamide 14 A' 318 219 -99 1.450
CH3SO2NH2 methanesulfonamide 20 A" 960 677 -283 1.418
CH3SO2NH2 methanesulfonamide 21 A" 429 280 -149 1.532
CH2Cl chloromethyl radical 4 B1 402 -282 -684 -1.423
HCP+ Phosphaethyne cation 2 Σ 1282 875 -407 1.465
HCP+ Phosphaethyne cation 3 Π 718 355 -362 2.021
SO2 Sulfur dioxide 3 B2 1362 960 -401 1.418
SO3 Sulfur trioxide 1 A1' 1065 673 -392 1.583
SO3 Sulfur trioxide 2 A2" 498 242 -256 2.060
SO3 Sulfur trioxide 3 E' 1391 724 -667 1.920
SO3 Sulfur trioxide 4 E' 530 279 -251 1.903
SeS- selenium monosulfide anion 1 Σ 466 286 -180 1.629
HClO4 perchloric acid 3 A' 1180 688 -492 1.715
HClO4 perchloric acid 4 A' 1038 174 -864 5.957
HClO4 perchloric acid 5 A' 711 134 -577 5.324
HClO4 perchloric acid 6 A' 569 88 -481 6.502
HClO4 perchloric acid 7 A' 548 62 -486 8.889
HClO4 perchloric acid 8 A' 405 41 -364 9.771
HClO4 perchloric acid 9 A" 1242 197 -1045 6.305
HClO4 perchloric acid 10 A" 576 191 -385 3.018
HClO4 perchloric acid 11 A" 408 39 -369 10.437
HClO4 perchloric acid 12 A" 191 -48 -239 -3.947
ClFO3 Perchloryl fluoride 1 A1 1061 752 -309 1.412
ClFO3 Perchloryl fluoride 2 A1 715 65 -650 11.085
ClFO3 Perchloryl fluoride 3 A1 549 56 -493 9.835
ClFO3 Perchloryl fluoride 4 E 1315 95 -1220 13.770
ClFO3 Perchloryl fluoride 5 E 589 42 -547 14.148
ClFO3 Perchloryl fluoride 6 E 405 24 -381 16.627
PF5 Phosphorus pentafluoride 7 torsion E' 174 113 -61 1.533
PF5 Phosphorus pentafluoride 8 E" 520 383 -137 1.359
NH3 Ammonia 2 torsion A1 950 561 -389 1.693
H2SO4 Sulfuric acid 3 A 1136 718 -418 1.582
H2SO4 Sulfuric acid 4 A 831 516 -316 1.612
H2SO4 Sulfuric acid 5 A 548 339 -209 1.617
H2SO4 Sulfuric acid 6 A 422 293 -128 1.437
H2SO4 Sulfuric acid 7 A 379 220 -158 1.720
H2SO4 Sulfuric acid 11 B 1157 734 -423 1.576
H2SO4 Sulfuric acid 12 B 882 632 -250 1.395
H2SO4 Sulfuric acid 13 B 558 301 -257 1.855
H2SO4 Sulfuric acid 14 B 506 293 -213 1.729
SOCl2 thionyl chloride 1 A' 1251 658 -593 1.900
H2O2 Hydrogen peroxide 4 torsion A 371 40 -331 9.330
HN3+ Hydrazoic acid cation 2 A' 1850 1339 -511 1.382
MgF2 Magnesium fluoride 3 Πu 165 118 -47 1.397
F2SO Thionyl Fluoride 1 A' 1335 792 -543 1.687
F2SO Thionyl Fluoride 3 A' 530 373 -158 1.423
F2SO Thionyl Fluoride 4 A' 378 280 -97 1.348
F2SO Thionyl Fluoride 6 A" 393 272 -121 1.444
FOOF Perfluoroperoxide 2 A 630 956 326 0.659
FOOF Perfluoroperoxide 5 B 614 971 357 0.632
SF4 Sulfur tetrafluoride 3 A1 532 393 -139 1.354
SF4 Sulfur tetrafluoride 4 A1 228 136 -92 1.677
HSO3F Fluorosulfonic acid 3 A 1243 725 -518 1.716
HSO3F Fluorosulfonic acid 4 A 1150 714 -436 1.610
HSO3F Fluorosulfonic acid 5 A 896 612 -284 1.464
HSO3F Fluorosulfonic acid 6 A 823 516 -307 1.595
HSO3F Fluorosulfonic acid 7 A 562 328 -234 1.711
HSO3F Fluorosulfonic acid 8 A 551 308 -243 1.791
HSO3F Fluorosulfonic acid 9 A 518 293 -225 1.765
HSO3F Fluorosulfonic acid 10 A 409 270 -139 1.516
HSO3F Fluorosulfonic acid 11 A 390 225 -165 1.731
FNO3 Fluorine nitrate 9 torsion A" 152 97 -55 1.571
CaBr2 Calcium dibromide 3 Πu 72 50 -22 1.454
HOCl+ hypochlorous acid cation 3 A' 830 386 -444 2.153
SO2Cl2 Sulfuryl chloride 1 A1 1205 527 -678 2.287
SO2Cl2 Sulfuryl chloride 2 A1 577 408 -169 1.414
SO2Cl2 Sulfuryl chloride 3 A1 408 240 -168 1.701
SO2Cl2 Sulfuryl chloride 4 A1 218 154 -64 1.418
SO2Cl2 Sulfuryl chloride 5 A2 282 177 -105 1.595
SO2Cl2 Sulfuryl chloride 7 B1 388 235 -153 1.648
SO2Cl2 Sulfuryl chloride 8 B2 1434 580 -854 2.472
SO2Cl2 Sulfuryl chloride 9 B2 362 225 -137 1.606
HeH+ Helium hydride cation 1 Σ 2911 4722 1811 0.616
CaBr Calcium monobromide 1 Σ 284 208 -75 1.362
N2O Nitrous oxide 2 Σ 1285 810 -475 1.586
N2O Nitrous oxide 3 Π 589 407 -182 1.446
ClSSCl Disulfur dichloride 4 torsion A 95 66 -29 1.446
Cl3PO Phosphoryl chloride 1 A1 1322 857 -465 1.542
Cl3PO Phosphoryl chloride 3 A1 266 200 -66 1.333
Cl3PO Phosphoryl chloride 5 E 333 240 -93 1.390
PCl5 Phosphorus pentachloride 7 E' 100 68 -32 1.470
PCl5 Phosphorus pentachloride 8 E" 282 199 -83 1.414
OClO- Chlorine dioxide anion 1 A1 790 389 -401 2.030
OClO- Chlorine dioxide anion 2 A1 418 162 -256 2.575
OClO- Chlorine dioxide anion 3 B2 823 474 -349 1.738
OClO Chlorine dioxide 1 A1 946 619 -327 1.528
OClO Chlorine dioxide 2 A1 448 256 -192 1.750
OClO Chlorine dioxide 3 B2 1110 796 -314 1.394
NO Nitric oxide 1 Σ 1876 1055 -821 1.779
N2O4 Dinitrogen tetroxide 3 Ag 265 400 135 0.662
N2O4 Dinitrogen tetroxide 4 torsion Au 82 45 -37 1.838
N2O3 Dinitrogen trioxide 6 A' 241 414 173 0.582
N2O3 Dinitrogen trioxide 7 A' 205 313 108 0.655
N2O3 Dinitrogen trioxide 9 torsion A" 63 104 41 0.608
SF5 Sulfur pentafluoride 2 A1 633 411 -222 1.540
SF5 Sulfur pentafluoride 3 A1 554 324 -230 1.712
SF5 Sulfur pentafluoride 7 E 818 436 -382 1.874
SF5 Sulfur pentafluoride 8 E 525 286 -238 1.832
SF5 Sulfur pentafluoride 9 E 387 -329 -716 -1.176
C3O Tricarbon monoxide 5 Π 109 256 147 0.426
GaO Gallium monoxide 1 Σ 755 560 -195 1.348
NS Mononitrogen monosulfide 1 Σ 1204 407 -797 2.960
VO Vanadium monoxide 1 Σ 1002 548 -454 1.828
Li2O dilithium oxide 3 Πu 112 195 83 0.572
FO Oxygen monofluoride 1 Σ 1033 2 -1031 660.692
SiC2 Silicon dicarbide 3 B2 196 -432 -628 -0.455
C3 carbon trimer 3 Πu 63 335 271 0.189
LiO2 Lithium dioxide 3 B2 509 359 -150 1.418
MgOH magnesium hydroxide 3 torsion Π 188 403 215 0.466
PO2 Phosphorus dioxide 1 A1 1076 781 -295 1.378
PO2 Phosphorus dioxide 3 B2 1328 803 -524 1.652
CaOH Calcium monohydroxide 3 Π 353 632 279 0.559
NCl nitrogen monochloride 1 Σ 817 13 -805 63.818
AlS Aluminum sulfide 1 Σ 610 377 -233 1.618
CP Carbon monophosphide 1 Σ 1226 820 -406 1.495
S3- Sulfur trimer anion 3 B2 594 -240 -834 -2.480
S3 Sulfur trimer 2 A1 281 204 -77 1.378
SeBr Selenium monobromide 1 Σ 316 137 -179 2.311
BH3CO Borane carbonyl 4 A1 691 473 -218 1.460
NI3 Nitrogen triiodide 1 A1 279 185 -94 1.507
NI3 Nitrogen triiodide 3 E 354 690 336 0.513
Fe(CO)5 Iron pentacarbonyl 4 A1' 413 203 -211 2.038
Fe(CO)5 Iron pentacarbonyl 8 A2" 429 268 -161 1.599
Fe(CO)5 Iron pentacarbonyl 12 E' 543 405 -138 1.340
Fe(CO)5 Iron pentacarbonyl 13 E' 474 351 -124 1.353
Fe(CO)5 Iron pentacarbonyl 15 E' 74 -35 -110 -2.104
Fe(CO)5 Iron pentacarbonyl 17 E" 375 266 -109 1.412
F3PO Phosphoryl fluoride 1 A1 1417 998 -419 1.420
F3PO Phosphoryl fluoride 2 A1 873 651 -222 1.341
F3PO Phosphoryl fluoride 5 E 482 334 -148 1.445
F3PO Phosphoryl fluoride 6 E 336 237 -99 1.415
AlCl Aluminum monochloride 1 Σ 478 356 -122 1.343
FSSF Difluorodisulfane 3 A 301 207 -94 1.454
FSSF Difluorodisulfane 4 torsion A 183 118 -65 1.550
XeF4 Xenon tetrafluoride 5 B2u 216 155 -61 1.391
XeF4 Xenon tetrafluoride 7 Eu 161 119 -42 1.357
SiH2D2 silane-d2 6 B1 2183 1469 -714 1.486
SiH2D2 silane-d2 8 B2 1601 2033 432 0.788
SF5Cl sulfur chloropentafluoride 5 B1 504 334 -170 1.507
SF5Cl sulfur chloropentafluoride 9 E 592 394 -198 1.503
SF5Cl sulfur chloropentafluoride 10 E 441 297 -144 1.486
SF5Cl sulfur chloropentafluoride 11 E 273 184 -89 1.485
H3PO Phosphine oxide 3 A1 1144 743 -401 1.540
HSSSH trisulfane 5 A' 240 172 -68 1.396
SiCl Clorosilylidyne 1 Σ 531 398 -133 1.334
NBr nitrogen monobromide 1 Σ 682 12 -670 57.274
H3O+ hydronium cation 2 A1 954 652 -302 1.464
HNO Nitrosyl hydride 1 A' 2684 3116 432 0.861
PO Phosphorus monoxide 1 Σ 1220 590 -630 2.068
AlO Aluminum monoxide 1 Σ 965 615 -350 1.570
Br3- tribromide anion 2 Σu 214 155 -59 1.377
HS2 Thiosulfeno radical 3 A' 596 418 -178 1.426
ClONO2 Chlorine nitrate 9 torsion A" 124 85 -38 1.450
IO Iodine monoxide 1 Σ 681 1 -680 528.367
GeF Germanium monofluoride 1 Σ 809 542 -267 1.492
ClO Monochlorine monoxide 1 Σ 843 1 -841 653.474
SCl sulfur monochloride 1 Σ 577 292 -285 1.978
BrO Bromine monoxide 1 Σ 716 1 -715 559.033
BrO+ Bromine monoxide cation 1 Σ 840 302 -538 2.782
PF+ phosphorus monofluoride cation 1 Σ 1043 783 -260 1.333
PCl phosphorus chloride 1 Σ 547 399 -148 1.372
AsCl Arsenic monochloride 1 Σ 439 321 -118 1.366
B4H10 Tetraborane(10) 11 A1 785 466 -319 1.686
B4H10 Tetraborane(10) 12 A1 559 218 -341 2.569
B4H10 Tetraborane(10) 18 A2 737 541 -196 1.362
B4H10 Tetraborane(10) 19 A2 662 383 -279 1.730
B4H10 Tetraborane(10) 36 B2 236 120 -116 1.963
Cl3- trichloride anion 2 Σu 327 237 -90 1.377
FSN Thiazyl fluoride 1 A' 1372 885 -487 1.551
BH3PH3 borane phosphine 5 A1 572 251 -321 2.276
BH3PH3 borane phosphine 12 E 447 311 -136 1.437
AlCN Aluminum monocyanide 3 Π 132 209 77 0.632
B5H9 pentaborane9 13 B1 240 593 353 0.405
B5H9 pentaborane9 16 B2 1036 745 -291 1.391
B5H9 pentaborane9 18 B2 600 379 -221 1.584
B5H9 pentaborane9 22 E 1409 1041 -368 1.353
CaS Calcium sulfide 1 Σ 459 309 -149 1.483
AlP Aluminum monophosphide 1 Σ 457 286 -171 1.598
SSO Disulfur monoxide 1 A' 1166 850 -316 1.372
OBrO Bromine dioxide radical 1 A1 799 574 -225 1.392
OBrO Bromine dioxide radical 2 A1 312 221 -91 1.412
OPCl Phosphorus oxychloride 3 A' 492 263 -229 1.868
H3AlO3 Aluminum hydroxide 8 E' 655 347 -308 1.887
AlN Aluminum nitride 1 Σ 747 507 -239 1.472
S2N2 Disulfur dinitride 4 B2u 790 455 -335 1.735
S2N2 Disulfur dinitride 6 B3u 474 301 -173 1.576
H2OH2O water dimer 7 A' 143 209 66 0.684
H2OH2O water dimer 8 A' 103 184 81 0.559
H2OH2O water dimer 11 A" 108 185 77 0.583
F3- trifluoride anion 2 Σu 550 29 -521 18.717
H2POH Phosphinous acid 9 A" 375 264 -111 1.422
H2NN Isodiazene 1 A1 2862 3316 454 0.863
H2NN Isodiazene 5 B2 2805 3438 633 0.816
Mg2 Magnesium diatomic 1 Σg 48 2 -46 23.385
CHFCl Chlorofluoromethyl radical 6 A 540 357 -183 1.511
Si2H2 disilyne 6 B2 1100 790 -310 1.392
ClS2 Sulfur chloride 1 A' 662 416 -246 1.591
HNB hydrogen nitrogen boron 3 Π 433 622 190 0.695
ZnCH3 Zinc monomethyl 6 E 315 587 272 0.536
H2CNCN cyanamide, methylene 3 A' 2208 2999 791 0.736
H2CNCN cyanamide, methylene 4 A' 1621 2234 613 0.725
ClSO Sulfur chloride oxide 1 A' 1163 596 -567 1.951
C2H3NO Nitrosoethylene 11 A' 490 335 -155 1.464
H2COO Dioxymethyl radical 6 A' 908 451 -457 2.012
NNS Nitrogen sulfide 2 Σ 752 313 -439 2.406
SNO Nitrogen oxide sulfide 3 A' 792 385 -407 2.057
ONNO NO dimer 2 A1 239 554 315 0.432
ONNO NO dimer 3 A1 135 355 220 0.379
ONNO NO dimer 4 torsion A2 117 -143 -260 -0.820
ONNO NO dimer 6 B2 429 821 392 0.523
INO Nitrosyl iodide 2 A' 216 508 292 0.425
INO Nitrosyl iodide 3 A' 470 255 -215 1.845
SSCl2 Thiothionyl chloride 1 A' 699 389 -310 1.796
AlNC Aluminum isocyanide 3 Π 100 220 120 0.454
ClONO chlorine nitrite 4 A' 406 617 211 0.658
C60 Buckminsterfullerene 14 T2g 614 423 -191 1.452
C60 Buckminsterfullerene 30 Gu 707 479 -228 1.476
ONONO Nitrosyl nitrite 9 B2 380 661 281 0.575
NSO sulfinyl amidogen 2 A' 1010 466 -544 2.167