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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/STO-3G
Calculated values were scaled by 0.8165.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C4H10O Ethoxy ethane 20 A2 137 90 -47 1.525
CH3OH Methyl alcohol 12 torsion A" 200 325 125 0.616
CH3SOCH3 Dimethyl sulfoxide 10 A' 672 431 -241 1.561
CH3SOCH3 Dimethyl sulfoxide 12 A' 308 202 -106 1.527
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 184 -149 1.814
C2H6O2S Dimethyl sulfone 7 A1 703 349 -354 2.014
C2H6O2S Dimethyl sulfone 8 A1 496 251 -245 1.974
C2H6O2S Dimethyl sulfone 9 A1 294 117 -177 2.507
C2H6O2S Dimethyl sulfone 13 A2 326 157 -169 2.075
C2H6O2S Dimethyl sulfone 18 B1 986 419 -567 2.356
C2H6O2S Dimethyl sulfone 19 B1 396 191 -205 2.074
C2H6O2S Dimethyl sulfone 20 B1 262 116 -146 2.266
C2H6O2S Dimethyl sulfone 27 B2 465 164 -301 2.839
C2H4+ Ethylene cation 4 torsion Au 84 350 266 0.240
CH2I2 Diiodomethane 4 A1 285 122 -163 2.345
CHONH2 formamide 12 torsion A" 289 -442 -731 -0.653
CH3SCH3+ dimethyl sulfide cation 15 B1 172 103 -69 1.669
C3F8 perfluoropropane 9 A1 151 95 -56 1.595
C3F8 perfluoropropane 13 A2 276 159 -117 1.736
C3F8 perfluoropropane 19 B1 219 139 -80 1.574
CH3COCH2CH3 2-Butanone 33 torsion A" 87 49 -38 1.762
C6H4O2 parabenzoquinone 30 B3u 109 70 -38 1.546
C3H6O 2-Propen-1-ol 24 A 188 73 -115 2.570
CH2ClCHO chloroacetaldehyde 15 torsion A 27 68 41 0.394
CH2ClCHO chloroacetaldehyde 15 A" 59 99 40 0.597
C4H5N Pyrrole 1 A1 3531 820 -2710 4.303
C4H5N Pyrrole 2 A1 3149 967 -2182 3.256
C4H5N Pyrrole 3 A1 3128 998 -2130 3.134
C4H5N Pyrrole 7 A1 1075 3070 1995 0.350
C4H5N Pyrrole 8 A1 1017 3098 2081 0.328
C4H5N Pyrrole 9 A1 882 3382 2500 0.261
C4H5N Pyrrole 10 A2 864 586 -278 1.475
C4H5N Pyrrole 12 A2 614 897 283 0.685
C4H5N Pyrrole 13 B1 827 362 -465 2.285
C4H5N Pyrrole 16 B1 475 874 399 0.543
C4H5N Pyrrole 17 B2 3143 813 -2330 3.866
C4H5N Pyrrole 18 B2 3119 1015 -2103 3.071
C4H5N Pyrrole 22 B2 1134 1555 421 0.729
C4H5N Pyrrole 23 B2 1049 3059 2010 0.343
C4H5N Pyrrole 24 B2 866 3088 2222 0.280
CHSNH2 thioformamide 12 A" 393 -356 -749 -1.103
CH2C(CH3)CH3 1-Propene, 2-methyl- 15 torsion A2 193 128 -65 1.506
C3F6 hexafluoropropene 13 A' 289 197 -92 1.471
C3F6 hexafluoropropene 21 A" 60 -12 -72 -5.089
CH3CH2CHO Propanal 24 torsion A" 135 91 -44 1.476
C4H8O2 1,4-Dioxane 19 Au 288 192 -96 1.498
CH2CClCHCH2 1,3-Butadiene, 2-chloro- 24 A" 144 96 -48 1.503
C5H8 Cyclopentene 18 torsion A' 254 41 -213 6.140
C2H2O4 Oxalic Acid 18 Bu 264 138 -126 1.911
KCN Potassium cyanide 3 A' 139 219 80 0.634
C4H8 cyclobutane 6 torsion A1 199 49 -150 4.049
C2H4O3 trioxolane124 21 B 193 109 -84 1.770
C2H2N4 sym-tetrazine 13 B2u 883 497 -386 1.778
N2H4 Hydrazine 7 torsion A 377 249 -128 1.515
N2H4 Hydrazine 7 torsion A 377 249 -128 1.515
CF3CHF2 pentafluoroethane 18 torsion A" 75 20 -55 3.802
CHF2CHF2 1,1,2,2-tetrafluoroethane 10 Au 82 31 -51 2.675
NH2CN cyanamide 5 torsion A' 408 692 284 0.589
CH3CHFCH3 2-Fluoropropane 27 A" 243 160 -83 1.519
CH3CF3 Ethane, 1,1,1-trifluoro- 6 torsion A2 225 122 -103 1.849
CHF2CH2F Ethane, 1,1,2-trifluoro 18 A 117 53 -64 2.226
C4H6O2 2,3-Butanedione 21 torsion Bg 240 92 -148 2.607
C3O2 Carbon suboxide 7 Πu 61 123 62 0.496
HCNO fulminic acid 3 Σ 1254 841 -414 1.492
HCNO fulminic acid 5 torsion Π 224 378 153 0.594
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 683 -2396 4.511
C5H8 1,4-Pentadiene 16 A 137 264 127 0.519
C5H8 1,4-Pentadiene 17 torsion A 102 63 -39 1.607
C5H8 1,4-Pentadiene 17 torsion A 102 63 -39 1.607
P(CH3)3 trimethylphosphine 22 E 259 168 -91 1.546
CH3NO3 Methyl nitrate 16 A" 758 504 -254 1.503
C2H4F2 1,2-difluoroethane 10 torsion Au 117 71 -46 1.643
C2H4F2 1,2-difluoroethane 10 A 147 93 -54 1.580
CH3SSCH3 Disulfide, dimethyl 13 torsion A 117 72 -45 1.631
CO+ carbon monoxide cation 1 Σ 2184 1407 -776 1.552
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 18 torsion A" 138 88 -50 1.567
C5H8O Methyl cyclopropyl ketone 36 A" 61 32 -29 1.914
CH2CHCH2F Allyl Fluoride 21 torsion A" 164 108 -56 1.523
CH2CHCH2F Allyl Fluoride 21 A 108 73 -35 1.479
H2CS- thioformaldehyde anion 4 B1 450 -281 -731 -1.602
CaO Calcium monoxide 1 Σ 723 113 -610 6.409
GeO2 Germanium dioxide 2 Σu 1062 658 -404 1.614
GeO2 Germanium dioxide 3 Πu 196 17 -179 11.606
LiOH lithium hydroxide 3 Π 257 659 403 0.389
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 93 -78 1.843
FCO Carbonyl fluoride 1 A' 1862 1206 -656 1.544
FCO+ Carbonyl fluoride cation 3 Π 650 404 -246 1.611
CN Cyano radical 1 Σ 2042 1276 -767 1.601
CH3 Methyl radical 2 torsion A2" 606 -350 -957 -1.731
CNN Diazocarbene 3 Π 396 268 -128 1.477
C4H9N Cyclobutylamine 21 A' 174 86 -88 2.031
SF6 Sulfur Hexafluoride 4 T1u 616 395 -220 1.556
SF6 Sulfur Hexafluoride 5 T2g 525 328 -197 1.602
SF6 Sulfur Hexafluoride 6 T2u 347 229 -118 1.518
CH2OH Hydroxymethyl radical 8 torsion A 482 718 236 0.671
CH2OH Hydroxymethyl radical 9 torsion A 234 350 116 0.668
HCO Formyl radical 1 A' 2434 2869 434 0.849
HCO Formyl radical 2 A' 1868 1121 -747 1.666
ClCO carbonyl monochloride 1 A' 1885 1048 -837 1.799
C6H8 (Z)-hexa-1,3,5-triene 19 torsion A2 264 110 -154 2.406
C6H8 (Z)-hexa-1,3,5-triene 24 torsion B1 358 71 -287 5.052
HCCN cyanomethylene 5 Π 129 -231 -359 -0.559
SO2F2 Sulfuryl fluoride 1 A1 1269 793 -476 1.599
SO2F2 Sulfuryl fluoride 2 A1 848 342 -506 2.483
SO2F2 Sulfuryl fluoride 3 A1 544 282 -262 1.932
SO2F2 Sulfuryl fluoride 4 A1 385 132 -253 2.915
SO2F2 Sulfuryl fluoride 5 A2 388 179 -209 2.163
SO2F2 Sulfuryl fluoride 7 B1 539 175 -364 3.073
SO2F2 Sulfuryl fluoride 8 B2 1502 395 -1107 3.805
SO2F2 Sulfuryl fluoride 9 B2 553 209 -344 2.652
C3H3 Propargyl radical 6 B1 687 456 -231 1.506
CH3SO2NH2 methanesulfonamide 11 A' 689 358 -331 1.927
CH3SO2NH2 methanesulfonamide 12 A' 533 260 -273 2.051
CH3SO2NH2 methanesulfonamide 13 A' 493 164 -329 3.006
CH3SO2NH2 methanesulfonamide 14 A' 318 126 -192 2.523
CH3SO2NH2 methanesulfonamide 20 A" 960 429 -531 2.235
CH3SO2NH2 methanesulfonamide 21 A" 429 222 -207 1.930
CH2Cl chloromethyl radical 4 B1 402 -469 -871 -0.857
HCP+ Phosphaethyne cation 3 Π 718 289 -428 2.481
HNC+ hydrogen isocyanide cation 2 Σ 2195 1444 -751 1.520
TeO2 Tellurium Dioxide 3 B2 853 268 -585 3.189
SO3 Sulfur trioxide 1 A1' 1065 659 -406 1.616
SO3 Sulfur trioxide 2 A2" 498 101 -397 4.929
SO3 Sulfur trioxide 3 E' 1391 655 -736 2.122
SO3 Sulfur trioxide 4 E' 530 164 -366 3.237
HClO4 perchloric acid 3 A' 1180 778 -402 1.516
HClO4 perchloric acid 4 A' 1038 176 -862 5.899
HClO4 perchloric acid 5 A' 711 129 -582 5.529
HClO4 perchloric acid 6 A' 569 80 -489 7.129
HClO4 perchloric acid 7 A' 548 53 -495 10.372
HClO4 perchloric acid 8 A' 405 27 -378 14.856
HClO4 perchloric acid 9 A" 1242 164 -1078 7.565
HClO4 perchloric acid 10 A" 576 112 -464 5.136
HClO4 perchloric acid 11 A" 408 15 -393 27.104
HClO4 perchloric acid 12 A" 191 -186 -377 -1.026
ClFO3 Perchloryl fluoride 2 A1 715 119 -596 5.995
ClFO3 Perchloryl fluoride 3 A1 549 47 -502 11.734
ClFO3 Perchloryl fluoride 4 E 1315 133 -1182 9.923
ClFO3 Perchloryl fluoride 5 E 589 67 -522 8.793
ClFO3 Perchloryl fluoride 6 E 405 19 -386 20.908
SiO2 silicon dioxide 2 Σu 1416 900 -516 1.573
SiO2 silicon dioxide 3 Πu 273 73 -199 3.720
NaH sodium hydride 1 Σ 1133 1776 643 0.638
PF5 Phosphorus pentafluoride 7 torsion E' 174 115 -59 1.516
H2SO4 Sulfuric acid 3 A 1136 771 -365 1.473
H2SO4 Sulfuric acid 4 A 831 374 -457 2.220
H2SO4 Sulfuric acid 5 A 548 348 -200 1.577
H2SO4 Sulfuric acid 6 A 422 273 -149 1.546
H2SO4 Sulfuric acid 7 A 379 163 -215 2.320
H2SO4 Sulfuric acid 8 A 224 116 -108 1.939
H2SO4 Sulfuric acid 12 B 882 421 -460 2.093
H2SO4 Sulfuric acid 13 B 558 344 -214 1.624
H2SO4 Sulfuric acid 14 B 506 197 -309 2.568
H2SO4 Sulfuric acid 15 torsion B 288 163 -125 1.767
H2SO4 Sulfuric acid 15 torsion B 288 163 -125 1.767
MgH2 magnesium dihydride 2 Σu 1572 2084 512 0.754
HNO3 Nitric acid 8 A" 762 501 -261 1.520
SOCl2 thionyl chloride 1 A' 1251 759 -492 1.647
H2O2 Hydrogen peroxide 4 torsion A 371 151 -220 2.462
CuCl Copper monochloride 1 Σ 414 640 226 0.647
F2 Fluorine diatomic 1 Σg 894 1369 475 0.653
HN3 hydrogen azide 5 A' 534 354 -180 1.507
HN3 hydrogen azide 6 A" 607 410 -197 1.482
F2O Difluorine monoxide 3 B2 831 1290 459 0.644
F2SO Thionyl Fluoride 1 A' 1335 801 -534 1.667
F2SO Thionyl Fluoride 2 A' 808 505 -304 1.602
F2SO Thionyl Fluoride 3 A' 530 316 -214 1.676
F2SO Thionyl Fluoride 6 A" 393 227 -166 1.729
FOOF Perfluoroperoxide 2 A 630 1113 483 0.566
FOOF Perfluoroperoxide 4 torsion A 202 121 -81 1.664
FOOF Perfluoroperoxide 5 B 614 1255 641 0.489
GaF3 Gallium trifluoride 3 E' 745 434 -311 1.716
GaF3 Gallium trifluoride 4 E' 192 -150 -342 -1.279
HSO3F Fluorosulfonic acid 3 A 1243 805 -438 1.543
HSO3F Fluorosulfonic acid 4 A 1150 777 -373 1.479
HSO3F Fluorosulfonic acid 5 A 896 419 -477 2.136
HSO3F Fluorosulfonic acid 6 A 823 369 -454 2.228
HSO3F Fluorosulfonic acid 7 A 562 343 -219 1.641
HSO3F Fluorosulfonic acid 8 A 551 276 -275 1.993
HSO3F Fluorosulfonic acid 9 A 518 202 -316 2.562
HSO3F Fluorosulfonic acid 10 A 409 170 -239 2.403
HSO3F Fluorosulfonic acid 11 A 390 166 -224 2.353
HSO3F Fluorosulfonic acid 12 A 266 122 -144 2.187
FNO Nitrosyl fluoride 2 A' 766 1114 348 0.688
FNO3 Fluorine nitrate 9 torsion A" 152 92 -60 1.650
ClF3 Chlorine trifluoride 4 B1 328 212 -116 1.547
SO2Cl2 Sulfuryl chloride 1 A1 1205 501 -704 2.405
SO2Cl2 Sulfuryl chloride 3 A1 408 206 -202 1.977
SO2Cl2 Sulfuryl chloride 4 A1 218 146 -72 1.492
SO2Cl2 Sulfuryl chloride 5 A2 282 150 -132 1.877
SO2Cl2 Sulfuryl chloride 7 B1 388 188 -200 2.061
SO2Cl2 Sulfuryl chloride 8 B2 1434 459 -975 3.127
SO2Cl2 Sulfuryl chloride 9 B2 362 190 -172 1.906
NH2OH hydroxylamine 9 torsion A" 386 247 -139 1.565
ZnF Zinc monofluoride 1 Σ 616 239 -377 2.576
H2CN Dihydrogen cyanide radical 4 B1 954 636 -318 1.501
N2O Nitrous oxide 3 Π 589 383 -206 1.539
ClSSCl Disulfur dichloride 4 torsion A 95 64 -31 1.493
Cl3PO Phosphoryl chloride 1 A1 1322 878 -444 1.506
Cl3PO Phosphoryl chloride 5 E 333 223 -110 1.491
PCl5 Phosphorus pentachloride 7 E' 100 64 -36 1.573
OClO- Chlorine dioxide anion 1 A1 790 434 -356 1.821
OClO- Chlorine dioxide anion 2 A1 418 102 -316 4.111
OClO- Chlorine dioxide anion 3 B2 823 461 -362 1.785
OClO Chlorine dioxide 1 A1 946 634 -312 1.492
OClO Chlorine dioxide 2 A1 448 190 -257 2.353
NO Nitric oxide 1 Σ 1876 966 -910 1.942
NO2+ Nitrogen dioxide cation 3 Πu 639 374 -265 1.710
N2O3 Dinitrogen trioxide 6 A' 241 400 159 0.602
C3O Tricarbon monoxide 5 Π 109 194 85 0.562
AsSe Arsenic monoselenide 1 Σ 280 410 130 0.683
NaO2 Sodium superoxide 2 A1 391 581 190 0.673
NaO2 Sodium superoxide 3 B2 333 -409 -742 -0.814
Li2O dilithium oxide 3 Πu 112 198 87 0.563
FO Oxygen monofluoride 1 Σ 1033 111 -922 9.305
SiC2 Silicon dicarbide 3 B2 196 -499 -695 -0.394
C3 carbon trimer 3 Πu 63 234 171 0.271
CaOH Calcium monohydroxide 3 Π 353 101 -252 3.489
ClOOCl Dichlorine dioxide 1 A 750 1114 364 0.673
S3- Sulfur trimer anion 3 B2 594 943 349 0.630
NI3 Nitrogen triiodide 3 E 354 663 309 0.534
TiO2 Titanium dioxide 2 A1 323 216 -107 1.495
H2S2 Disulfane 4 torsion A 417 280 -138 1.492
F3PO Phosphoryl fluoride 1 A1 1417 883 -534 1.604
F3PO Phosphoryl fluoride 5 E 482 285 -197 1.692
F3PO Phosphoryl fluoride 6 E 336 207 -129 1.627
FSSF Difluorodisulfane 4 torsion A 183 99 -84 1.856
XeF4 Xenon tetrafluoride 1 A1g 554 369 -185 1.503
XeF4 Xenon tetrafluoride 2 A2u 291 198 -93 1.473
XeF4 Xenon tetrafluoride 3 B1g 524 344 -180 1.523
XeF4 Xenon tetrafluoride 4 B2g 218 105 -113 2.084
XeF4 Xenon tetrafluoride 5 B2u 216 136 -80 1.587
XeF4 Xenon tetrafluoride 7 Eu 161 -123 -284 -1.311
TiH Titanium monohydride 1 Σ 1385 1829 444 0.757
SiH2D2 silane-d2 8 B2 1601 2391 790 0.670
SF5Cl sulfur chloropentafluoride 5 B1 504 320 -184 1.575
SF5Cl sulfur chloropentafluoride 9 E 592 369 -223 1.605
SF5Cl sulfur chloropentafluoride 10 E 441 285 -155 1.544
SF5Cl sulfur chloropentafluoride 11 E 273 178 -95 1.531
H3PO Phosphine oxide 3 A1 1144 504 -639 2.267
H3PO Phosphine oxide 6 E 853 509 -344 1.674
GaF Gallium monofluoride 1 Σ 616 930 314 0.662
HOF Hypofluorous acid 3 A' 893 1285 391 0.695
MgH magnesium monohydride 1 Σ 1432 1867 435 0.767
MgH+ magnesium monohydride cation 1 Σ 1635 2110 476 0.775
ClONO2 Chlorine nitrate 8 A" 711 483 -228 1.472
ClONO2 Chlorine nitrate 9 torsion A" 124 68 -56 1.823
IO Iodine monoxide 1 Σ 681 129 -553 5.300
NH4 Ammonium radical 2 E 1581 864 -717 1.829
ClO Monochlorine monoxide 1 Σ 843 396 -446 2.127
BrO Bromine monoxide 1 Σ 716 473 -243 1.515
BrO+ Bromine monoxide cation 1 Σ 840 435 -405 1.930
ClOO chloroperoxy radical 2 A' 414 788 375 0.525
ClOO chloroperoxy radical 3 A' 201 383 182 0.526
B4H10 Tetraborane(10) 11 A1 785 446 -339 1.760
B4H10 Tetraborane(10) 12 A1 559 208 -351 2.691
B4H10 Tetraborane(10) 19 A2 662 375 -287 1.764
B4H10 Tetraborane(10) 36 B2 236 -89 -325 -2.653
FSN Thiazyl fluoride 1 A' 1372 854 -518 1.607
AlCN Aluminum monocyanide 3 Π 132 203 71 0.650
AlH4- Aluminum tetrahydride anion 3 T2 1628 2031 403 0.802
B5H9 pentaborane9 13 B1 240 597 357 0.402
B5H9 pentaborane9 18 B2 600 374 -226 1.602
CaS Calcium sulfide 1 Σ 459 267 -191 1.716
OBrO Bromine dioxide radical 2 A1 312 185 -127 1.685
OPCl Phosphorus oxychloride 2 A' 308 483 175 0.638
OPCl Phosphorus oxychloride 3 A' 492 298 -194 1.653
NCO isocyanato radical 2 Σ 1267 823 -443 1.539
NCO isocyanato radical 3 Π 535 300 -236 1.787
S2N2 Disulfur dinitride 6 B3u 474 266 -208 1.782
H2OH2O water dimer 7 A' 143 229 86 0.624
H2OH2O water dimer 8 A' 103 198 95 0.520
H2OH2O water dimer 11 A" 108 237 129 0.457
Na2 Sodium diatomic 1 Σg 158 436 278 0.362
F3- trifluoride anion 1 Σg 461 666 205 0.692
H2POH Phosphinous acid 9 A" 375 147 -229 2.561
H2NN Isodiazene 5 B2 2805 3291 486 0.852
Mg2 Magnesium diatomic 1 Σg 48 183 136 0.261
Al2 Aluminum diatomic 1 Σg 284 465 181 0.611
CHFCl Chlorofluoromethyl radical 6 A 540 339 -201 1.592
BrONO2 Bromine nitrate 8 A" 728 489 -239 1.487
NH2NN+ hydrazoic acid, protonated 6 A' 489 332 -157 1.475
H2CNCN cyanamide, methylene 3 A' 2208 2938 730 0.751
H2CNCN cyanamide, methylene 4 A' 1621 2210 589 0.733
ClSO Sulfur chloride oxide 1 A' 1163 772 -391 1.506
C2H3NO Nitrosoethylene 11 A' 490 295 -195 1.661
H2COO Dioxymethyl radical 6 A' 908 490 -418 1.851
SNO Nitrogen oxide sulfide 1 A' 1527 963 -564 1.586
SNO Nitrogen oxide sulfide 3 A' 792 330 -462 2.398
ONNO NO dimer 2 A1 239 737 498 0.325
ONNO NO dimer 3 A1 135 338 204 0.397
ONNO NO dimer 4 torsion A2 117 -112 -229 -1.042
ONNO NO dimer 6 B2 429 755 325 0.569
INO Nitrosyl iodide 2 A' 216 564 348 0.383
INO Nitrosyl iodide 3 A' 470 315 -155 1.493
HOSH hydrogen thioperoxide 6 A 445 281 -164 1.582
ClONO chlorine nitrite 4 A' 406 644 238 0.630
HSO3 Hydroxysulfonyl radical 3 A 1296 798 -499 1.625
HSO3 Hydroxysulfonyl radical 4 A 1097 674 -423 1.628
HSO3 Hydroxysulfonyl radical 5 A 759 454 -306 1.674
ONONO Nitrosyl nitrite 8 B2 705 1020 316 0.691
ONONO Nitrosyl nitrite 9 B2 380 610 230 0.623
SiH5+ Silane, protonated 1 A' 3694 4180 486 0.884
NSO sulfinyl amidogen 2 A' 1010 642 -368 1.574