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Bad Calculated Bond Lengths

List of molecules with calculated bond lengths that differ by more than 0.050 Å from experimental bond lengths.

Calculated at B1B95/STO-3G

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
H2ONH3 Water Ammonia Dimer rNH 2.983 1.957 -1.026
CH3SOCH3 Dimethyl sulfoxide rSO 1.485 1.617 0.132
CH3SOCH3 Dimethyl sulfoxide rCS 1.799 1.916 0.117
C2H6O2S Dimethyl sulfone rCS 1.777 1.966 0.189
C2H6O2S Dimethyl sulfone rSO 1.431 1.619 0.188
CHF2Cl difluorochloromethane rCCl 1.747 1.904 0.157
CF2Cl2 difluorodichloromethane rCCl 1.744 1.882 0.138
CF3Cl Methane, chlorotrifluoro- rCCl 1.752 1.915 0.163
C2F6 hexafluoroethane rCC 1.560 1.689 0.129
C3F8 perfluoropropane rCC 1.546 1.663 0.117
C3H3NO Isoxazole rCH 1.075 1.428 0.353
C2H4O3 trioxolane124 rCN 1.303 2.234 0.931
CBrClF2 Methane, bromochlorodifluoro- rCCl 1.736 1.906 0.171
CHF2CHF2 1,1,2,2-tetrafluoroethane rCC 1.511 1.629 0.118
CF3OF Trifluoromethylhypofluorite rCO 1.395 1.504 0.109
C4H10O Methyl propyl ether rCC 1.530 1.097 -0.433
C4H10O Methyl propyl ether rCH 1.099 1.455 0.356
CH2FCl fluorochloromethane rCCl 1.762 1.868 0.106
CH3OCl methyl hypochlorite rOCl 1.674 1.798 0.124
CHFClBr fluorochlorobromomethane rCCl 1.745 1.877 0.132
CH3NO3 Methyl nitrate rNO 1.402 1.521 0.119
C2H5NO3 Nitric acid, ethyl ester rNO 1.407 1.511 0.104
GaAs Gallium arsenide rGaAs 2.530 2.060 -0.470
CaO Calcium monoxide rOCa 1.822 2.139 0.317
LiOH lithium hydroxide rLiO 1.582 1.454 -0.128
ZnS Zinc sulfide rSZn 2.046 1.891 -0.156
GeH3CH3 methyl germane rGeH 1.529 1.408 -0.121
CCl2 dichloromethylene rCCl 1.711 1.838 0.126
CFCl chlorofluoromethylene rCCl 1.714 1.893 0.179
HCCl Chloromethylene rCCl 1.696 1.816 0.120
C2H2ClF 1-chloro-1-fluoroethylene rCCl 1.704 1.814 0.110
SF6 Sulfur Hexafluoride rSF 1.561 1.722 0.162
SO2F2 Sulfuryl fluoride rFS 1.530 1.746 0.216
SO2F2 Sulfuryl fluoride rOS 1.405 1.600 0.195
C4H6 1-Methylcyclopropene rCH 1.085 4.243 3.158
C4H6 1-Methylcyclopropene rCH 1.087 3.462 2.375
C4H6 1-Methylcyclopropene rCC 1.476 2.268 0.792
C4H6 1-Methylcyclopropene rCH 1.087 1.830 0.743
C4H6 1-Methylcyclopropene rCH 1.098 1.787 0.689
C4H6 1-Methylcyclopropene rCH 1.098 1.777 0.679
C4H6 1-Methylcyclopropene rCH 1.070 1.514 0.444
C4H6 1-Methylcyclopropene rCC 1.515 1.099 -0.416
C4H6 1-Methylcyclopropene rCC 1.300 1.508 0.208
CH3SO2NH2 methanesulfonamide rCN 1.207 1.946 0.739
OH- hydroxide anion rOH 0.964 1.101 0.137
CCl carbon monochloride rCCl 1.649 1.804 0.154
C2H6N2O2 Dimethylnitroamine rNN 1.382 1.576 0.194
SeO2 Selenium dioxide rSeO 1.607 1.724 0.117
SO2 Sulfur dioxide rSO 1.432 1.604 0.172
SO3 Sulfur trioxide rSO 1.418 1.619 0.202
LiBr Lithium Bromide rLiBr 2.170 2.052 -0.118
HClO4 perchloric acid rOCl 1.641 2.053 0.412
HClO4 perchloric acid rOCl 1.404 1.792 0.388
HClO4 perchloric acid rOCl 1.414 1.791 0.377
ClFO3 Perchloryl fluoride rClO 1.400 1.785 0.385
ClFO3 Perchloryl fluoride rFCl 1.598 1.973 0.375
NaH sodium hydride rNaH 1.887 1.671 -0.216
HCl+ hydrogen chloride cation rHCl 1.315 1.426 0.111
NaCl Sodium Chloride rNaCl 2.361 2.213 -0.148
NaBr Sodium Bromide rNaBr 2.502 2.313 -0.189
PF5 Phosphorus pentafluoride rPF 1.534 1.662 0.128
H2SO4 Sulfuric acid rSO 1.574 1.829 0.255
H2SO4 Sulfuric acid rSO 1.422 1.607 0.185
NaF sodium fluoride rNaF 1.926 1.764 -0.162
NaI Sodium Iodide rNaI 2.711 2.544 -0.167
KH Potassium hydride rKH 2.243 2.103 -0.140
SOCl2 thionyl chloride rSCl 2.076 2.246 0.170
SOCl2 thionyl chloride rSO 1.443 1.560 0.117
N2 Nitrogen diatomic rNN 1.213 1.369 0.157
O2+ diatomic oxygen cation rOO 1.116 1.237 0.121
Cl2+ chlorine diatomic cation rClCl 1.892 2.070 0.179
Cl2 Chlorine diatomic rClCl 1.988 2.099 0.111
HN3 hydrogen azide rNH 0.975 1.079 0.104
F2SO Thionyl Fluoride rOS 1.413 1.580 0.167
F2SO Thionyl Fluoride rFS 1.585 1.738 0.153
GaF3 Gallium trifluoride rFGa 1.725 1.608 -0.117
PF3 Phosphorus trifluoride rFP 1.561 1.663 0.102
SF4 Sulfur tetrafluoride rSF 1.545 1.734 0.189
BrF3 Bromine trifluoride rFBr 1.721 1.909 0.188
BrF3 Bromine trifluoride rFBr 1.810 1.911 0.101
LiF lithium fluoride rLiF 1.564 1.442 -0.122
FNO Nitrosyl fluoride rNO 1.136 1.260 0.124
FNO3 Fluorine nitrate rNO 1.184 1.290 0.106
ClF Chlorine monofluoride rFCl 1.628 1.731 0.102
ClF3 Chlorine trifluoride rFCl 1.597 1.864 0.268
ClF3 Chlorine trifluoride rFCl 1.697 1.847 0.151
Cl2O Dichlorine monoxide rClO 1.696 1.798 0.102
SO2Cl2 Sulfuryl chloride rSCl 2.076 2.285 0.209
SO2Cl2 Sulfuryl chloride rSO 1.443 1.594 0.151
He2+ helium diatomic cation rHeHe 1.081 1.255 0.174
HeH+ Helium hydride cation rHHe 0.790 0.947 0.157
FNO2 Nitryl fluoride rNO 1.180 1.292 0.112
CaBr Calcium monobromide rCaBr 2.594 2.708 0.114
NCl3 nitrogen trichloride rNCl 1.754 1.862 0.109
Cl3PO Phosphoryl chloride rPCl 1.989 2.154 0.165
PCl5 Phosphorus pentachloride rPCl 2.020 2.156 0.136
OClO Chlorine dioxide rClO 1.470 1.783 0.313
NO+ nitric oxide cation rNO 1.066 1.189 0.124
LiI Lithium Iodide rLiI 2.392 2.281 -0.111
GaO Gallium monoxide rOGa 1.743 1.403 -0.340
GeS Germanium monosulfide rSGe 2.012 1.858 -0.154
LiK Lithium Potassium rLiK 3.270 3.090 -0.180
MgS magnesium sulfide rMgS 2.143 1.985 -0.157
NaK Sodium Potassium rNaK 3.589 2.825 -0.764
ScO Scandium monoxide rOSc 1.668 1.865 0.197
GaP Gallium monophosphide rPGa 2.450 2.039 -0.411
GaP Gallium monophosphide rPGa 2.110 1.768 -0.342
GeSe Germanium monoselenide rGeSe 2.135 1.995 -0.139
Ne2+ Neon diatomic cation rNeNe 1.765 1.644 -0.121
NCl nitrogen monochloride rNCl 1.611 1.787 0.176
Na2Cl2 Disodium dichloride rNaCl 2.584 2.337 -0.247
ClOOCl Dichlorine dioxide rOCl 1.704 1.847 0.142
NaLi lithium sodium rLiNa 2.889 2.452 -0.437
LiS Lithium monosulfide rLiS 2.150 2.020 -0.130
NaO sodium monoxide rONa 2.052 1.886 -0.165
Ar2 Argon diatomic rArAr 3.758 4.282 0.524
Ar2+ Argon diatomic cation rArAr 2.320 2.491 0.171
BrNO Nitrosyl bromide rNBr 2.140 2.020 -0.120
ClNO2 Nitryl chloride rNCl 1.840 1.968 0.128
GaCl3 Gallium trichloride rClGa 2.180 2.023 -0.157
SeF4 Selenium tetrafluoride rFSe 1.682 1.834 0.152
F3PO Phosphoryl fluoride rFP 1.524 1.660 0.136
F3PO Phosphoryl fluoride rPO 1.436 1.544 0.108
GeH3F monofluorogermane rGeH 1.515 1.413 -0.102
GaH Gallium monohydride rGaH 1.663 1.360 -0.303
GeH germylidene rGeH 1.588 1.409 -0.179
ClF5 chlorinepentafluoride rFCl 1.650 1.936 0.286
FSSF Difluorodisulfane rSS 1.890 2.076 0.186
XeF2 Xenon difluoride rFXe 1.974 2.238 0.264
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.744 0.205
SOF4 Sulfur tetrafluoride oxide rSO 1.409 1.597 0.188
SOF4 Sulfur tetrafluoride oxide rFS 1.596 1.738 0.142
XeF4 Xenon tetrafluoride rFXe 1.935 2.230 0.295
NH3BF3 Amminetrifluoroboron rBN 1.673 2.019 0.346
KrF2 Krypton difluoride rFKr 1.875 2.066 0.191
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.285 0.254
SF5Cl sulfur chloropentafluoride rFS 1.576 1.716 0.140
N2F2 (Z)-Difluorodiazene rNN 1.214 1.341 0.127
CaF Calcium monofluoride rFCa 1.967 2.190 0.223
SO+ sulfur monoxide cation rOS 1.424 1.535 0.111
SO Sulfur monoxide rSO 1.481 1.585 0.104
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.244 0.204
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.059 -0.181
HSSSH trisulfane rHS 1.344 2.093 0.750
F3NO Nitrogen trifluoride oxide rNO 1.158 1.285 0.127
GaF Gallium monofluoride rFGa 1.774 1.434 -0.340
NBr nitrogen monobromide rNBr 1.765 1.873 0.108
MgH+ magnesium monohydride cation rMgH 1.652 1.536 -0.116
MgH magnesium monohydride rMgH 1.730 1.628 -0.101
B2 Boron diatomic rBB 1.590 1.405 -0.185
IO Iodine monoxide rIO 1.868 2.036 0.169
GeF Germanium monofluoride rFGe 1.745 1.609 -0.136
GeF+ Germanium monofluoride cation rFGe 1.665 1.560 -0.106
ClO Monochlorine monoxide rClO 1.596 1.748 0.152
SCl sulfur monochloride rSCl 1.975 2.076 0.101
CaCl calcium monochloride rClCa 2.437 2.581 0.145
BrO Bromine monoxide rOBr 1.718 1.835 0.117
BrO+ Bromine monoxide cation rOBr 1.635 1.750 0.115
GaCl Gallium monochloride rClGa 2.202 1.898 -0.304
FSN Thiazyl fluoride rNS 1.448 1.575 0.127
CaS Calcium sulfide rSCa 2.318 2.456 0.139
GeO Germanium monoxide rOGe 1.625 1.449 -0.176
AlP Aluminum monophosphide rAlP 2.400 2.072 -0.328
AlP Aluminum monophosphide rAlP 2.220 1.913 -0.307
AlP Aluminum monophosphide rAlP 2.260 2.072 -0.188
SSO Disulfur monoxide rSO 1.456 1.612 0.155
OPCl Phosphorus oxychloride rPCl 2.059 2.182 0.123
GaBr Gallium monobromide rGaBr 2.352 2.032 -0.321
As2 Arsenic diatomic rAsAs 2.103 1.992 -0.111
GeH2 germylene rGeH 1.588 1.434 -0.154
S2N2 Disulfur dinitride rNS 1.642 1.756 0.114
Na2 Sodium diatomic rNaNa 3.079 2.377 -0.702
K2 Potassium diatomic rKK 3.905 3.439 -0.466
Mg2 Magnesium diatomic rMgMg 3.891 2.718 -1.172
ClOF3 Chlorine trifluoride oxide rOCl 1.405 1.764 0.359
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.911 0.308
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.884 0.171
Al2 Aluminum diatomic rAlAl 2.701 2.380 -0.321
ClS2 Sulfur chloride rSCl 2.071 2.193 0.122
SFCl Sulfur chloride fluoride rSCl 1.994 2.127 0.133
CaC Calcium monocarbide rCCa 2.302 2.507 0.206
ZnCN Zinc monocyanide rCZn 1.950 1.595 -0.355
NaS Sodium sulfide rNaS 2.489 2.230 -0.259
183 molecules.