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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 CID/6-31G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 4.613 2.153
Mg2 Magnesium diatomic rMgMg 3.891 5.714 1.823
CH3CH2SH ethanethiol rCH 1.095 1.905 0.810
Ar2 Argon dimer rArAr 3.758 4.445 0.687
C3H6O 2-Propen-1-ol rOH 0.960 1.505 0.545
Al2 Aluminum diatomic rAlAl 2.701 3.236 0.535
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.547 0.456
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.090 -0.450
CH3CH2SH ethanethiol rCH 1.089 1.533 0.444
CH3CH2SH ethanethiol rCH 1.092 1.533 0.441
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.527 0.435
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.544 0.431
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.094 -0.428
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.540 0.427
C4H6O2 2,3-Butanedione rCH 1.114 1.529 0.415
Be2 Beryllium diatomic rBeBe 2.460 2.053 -0.407
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.090 -0.406
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.504 0.393
NH3NH3 Ammonia Dimer rCC 1.394 1.010 -0.384
NH3NH3 Ammonia Dimer rCC 1.394 1.010 -0.384
NH3NH3 Ammonia Dimer rCC 1.389 1.011 -0.378
NH3NH3 Ammonia Dimer rCC 1.389 1.011 -0.378
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.417 0.377
CH3CH2SH ethanethiol rCC 1.528 1.905 0.377
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.447 0.360
C3H3NO Oxazole rCH 1.075 1.420 0.345
HClO4 perchloric acid rOCl 1.404 1.746 0.342
C4H8O2 1,3-Dioxane rCH 1.095 1.435 0.340
HClO4 perchloric acid rOCl 1.414 1.749 0.335
GaP Gallium monophosphide rPGa 2.450 2.139 -0.311
GaP Gallium monophosphide rPGa 2.450 2.139 -0.311
GaP Gallium monophosphide rPGa 2.450 2.139 -0.311
GaP Gallium monophosphide rPGa 2.450 2.139 -0.311
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.530 0.305
C4H8O2 Ethyl acetate rCO 1.203 1.504 0.301
K2 Potassium dimer rKK 3.905 4.199 0.294
CH3CH2SH ethanethiol rCS 1.820 1.533 -0.287
ClOF3 Chlorine trifluoride oxide rOCl 1.405 1.690 0.285
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.527 -0.269
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.527 -0.269
Cl2+ chlorine diatomic cation rClCl 1.892 2.153 0.262
ClF3 Chlorine trifluoride rFCl 1.597 1.856 0.259
ClF3 Chlorine trifluoride rFCl 1.597 1.856 0.259
Cl2 Chlorine diatomic rClCl 1.988 2.239 0.251
SOCl2 thionyl chloride rSCl 2.076 2.321 0.245
AlP Aluminum monophosphide rAlP 2.400 2.155 -0.245
AlP Aluminum monophosphide rAlP 2.400 2.155 -0.245
AlP Aluminum monophosphide rAlP 2.400 2.155 -0.245
GaP Gallium monophosphide rPGa 2.110 2.340 0.230
GaP Gallium monophosphide rPGa 2.110 2.340 0.230
GaP Gallium monophosphide rPGa 2.110 2.340 0.230
GaP Gallium monophosphide rPGa 2.110 2.340 0.230
BrCl Bromine monochloride rClBr 2.136 2.365 0.229
SCl2 Sulfur dichloride rSCl 2.014 2.243 0.229
SCl2 Sulfur dichloride rSCl 2.014 2.243 0.229
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.257 0.227
H2S2 Disulfane rSS 2.056 2.281 0.225
Br2 Bromine diatomic rBrBr 2.281 2.497 0.216
CH3SSCH3 Disulfide, dimethyl rSS 2.038 2.247 0.209
LiK Lithium Potassium rLiK 3.270 3.471 0.201
CaH Calcium monohydride rHCa 2.003 2.202 0.200
SCl sulfur monochloride rSCl 1.975 2.174 0.199
SCl sulfur monochloride rSCl 1.975 2.174 0.199
S2 Sulfur diatomic rSS 1.889 2.088 0.198
PCl phosphorus chloride rPCl 2.018 2.216 0.198
KCl Potassium Chloride rKCl 2.667 2.861 0.195
Ne2 Neon dimer rNeNe 3.100 2.908 -0.192
AlCl Aluminum monochloride rAlCl 2.130 2.311 0.180
SO2F2 Sulfuryl fluoride rOS 1.405 1.580 0.175
SOF4 Sulfur tetrafluoride oxide rSO 1.409 1.584 0.175
SO2F2 Sulfuryl fluoride rFS 1.530 1.704 0.174
NCl nitrogen monochloride rNCl 1.611 1.783 0.172
NCl nitrogen monochloride rNCl 1.611 1.778 0.168
HClO4 perchloric acid rOCl 1.641 1.807 0.166
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.705 0.166
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.769 0.166
SO Sulfur monoxide rSO 1.481 1.646 0.165
SO Sulfur monoxide rSO 1.481 1.646 0.165
S2+ sulfur dimer cation rSS 1.825 1.988 0.163
KBr Potassium Bromide rKBr 2.821 2.980 0.159
ClF3 Chlorine trifluoride rFCl 1.697 1.856 0.159
ClF3 Chlorine trifluoride rFCl 1.697 1.856 0.159
SO2 Sulfur dioxide rSO 1.432 1.590 0.158
SiH2Cl2 dichlorosilane rSiCl 2.033 2.191 0.158
SiH2Cl2 dichlorosilane rSiCl 2.033 2.191 0.158
CH3OCl methyl hypochlorite rOCl 1.674 1.831 0.157
SF4 Sulfur tetrafluoride rSF 1.545 1.701 0.156
ClF3 Chlorine trifluoride rFCl 1.597 1.752 0.155
ClF3 Chlorine trifluoride rFCl 1.597 1.752 0.155
PBr3 Phosphorus tribromide rPBr 2.220 2.376 0.155
KH Potassium hydride rHK 2.243 2.396 0.153
SiCl3CH3 methyltrichlorosilane rSiCl 2.026 2.177 0.151
GeCl Germanium monochloride rClGe 2.164 2.314 0.150
As4 Arsenic tetramer rAsAs 2.435 2.583 0.148
F2SO Thionyl Fluoride rFS 1.585 1.733 0.148
Se2 Selenium diatomic rSeSe 2.166 2.313 0.147
F2SO Thionyl Fluoride rOS 1.413 1.559 0.146
SO Sulfur monoxide rOS 1.500 1.646 0.146
SO Sulfur monoxide rOS 1.500 1.646 0.146
PF+ phosphorus monofluoride cation rFP 1.500 1.645 0.145
ClF3 Chlorine trifluoride rFCl 1.697 1.841 0.144
ClF3 Chlorine trifluoride rFCl 1.697 1.841 0.144
SF2 sulfur difluoride rSF 1.587 1.728 0.140
SF6 Sulfur Hexafluoride rSF 1.561 1.701 0.140
CCl2 dichloromethylene rCCl 1.711 1.851 0.140
PS phosphorus sulfide rPS 1.900 2.039 0.139
SF5Cl sulfur chloropentafluoride rFS 1.576 1.715 0.139
AsCl3 Arsenous trichloride rClAs 2.166 2.304 0.139
C5H8O Cyclopentanone rCH 1.095 1.232 0.137
SeS Selenium monosulfide rSSe 2.037 2.173 0.136
SF Monosulfur monofluoride rSF 1.599 1.735 0.135
SOCl2 thionyl chloride rSO 1.443 1.577 0.134
PO- phosphorus monoxide anion rOP 1.540 1.674 0.134
SO Sulfur monoxide rSO 1.481 1.615 0.134
SO Sulfur monoxide rSO 1.481 1.615 0.134
AlP Aluminum monophosphide rAlP 2.220 2.354 0.134
AlP Aluminum monophosphide rAlP 2.220 2.354 0.134
AlP Aluminum monophosphide rAlP 2.220 2.354 0.134
SO+ sulfur monoxide cation rOS 1.424 1.558 0.134
BrF5 bromine pentafluoride rFBr 1.689 1.821 0.132
Si2 Silicon diatomic rSiSi 2.246 2.378 0.132
SOF4 Sulfur tetrafluoride oxide rFS 1.596 1.726 0.130
SiP Silicon monophosphide rSiP 2.078 2.203 0.125
PF phosphorus monofluoride rFP 1.593 1.717 0.125
GaCl Gallium monochloride rClGa 2.202 2.325 0.124
P2+ phosphorus dimer cation rPP 1.986 2.110 0.124
Cu2 Copper dimer rCuCu 2.220 2.096 -0.123
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.836 0.123
AlN Aluminum nitride rNAl 1.786 1.908 0.122
AlN Aluminum nitride rNAl 1.786 1.908 0.122
SiF+ silicon monofluoride cation rFSi 1.527 1.643 0.117
SiF+ silicon monofluoride cation rFSi 1.527 1.643 0.117
SO Sulfur monoxide rOS 1.500 1.615 0.115
SO Sulfur monoxide rOS 1.500 1.615 0.115
SF4 Sulfur tetrafluoride rSF 1.646 1.760 0.114
LiS Lithium monosulfide rLiS 2.150 2.262 0.113
GeCl2 Germanium dichloride rClGe 2.186 2.298 0.112
CH2Cl chloromethyl radical rCCl 1.691 1.802 0.111
GaP Gallium monophosphide rPGa 2.250 2.139 -0.111
GaP Gallium monophosphide rPGa 2.250 2.139 -0.111
GaP Gallium monophosphide rPGa 2.250 2.139 -0.111
GaP Gallium monophosphide rPGa 2.250 2.139 -0.111
LiCl lithium chloride rLiCl 2.021 2.131 0.110
GaP Gallium monophosphide rPGa 2.450 2.340 -0.110
GaP Gallium monophosphide rPGa 2.450 2.340 -0.110
GaP Gallium monophosphide rPGa 2.450 2.340 -0.110
GaP Gallium monophosphide rPGa 2.450 2.340 -0.110
SiF silicon monofluoride rSiF 1.604 1.713 0.109
CH2Cl chloromethyl radical rCCl 1.691 1.800 0.109
SiF3 Silicon trifluoride radical rFSi 1.565 1.672 0.107
HOBr Hypobromous acid rBrO 1.834 1.939 0.105
AlP Aluminum monophosphide rAlP 2.260 2.155 -0.105
AlP Aluminum monophosphide rAlP 2.260 2.155 -0.105
AlP Aluminum monophosphide rAlP 2.260 2.155 -0.105
SiF2 Silicon difluoride rFSi 1.590 1.694 0.104
BrO Bromine monoxide rOBr 1.718 1.821 0.103
Si2 Silicon diatomic rSiSi 2.246 2.144 -0.102
BrF Bromine monofluoride rFBr 1.759 1.860 0.101
BrF3 Bromine trifluoride rFBr 1.721 1.822 0.101
GaP Gallium monophosphide rPGa 2.240 2.139 -0.101
GaP Gallium monophosphide rPGa 2.240 2.139 -0.101
GaP Gallium monophosphide rPGa 2.240 2.139 -0.101
GaP Gallium monophosphide rPGa 2.240 2.139 -0.101
GaP Gallium monophosphide rPGa 2.240 2.340 0.100
GaP Gallium monophosphide rPGa 2.240 2.340 0.100
GaP Gallium monophosphide rPGa 2.240 2.340 0.100
GaP Gallium monophosphide rPGa 2.240 2.340 0.100
C6H5Cl chlorobenzene rCCl 1.725 1.825 0.100
TiCl Titanium Monochloride rClTi 2.265 2.363 0.099
SeO Selenium monoxide rSeO 1.639 1.737 0.098
HCCCl Chloroacetylene rCCl 1.637 1.734 0.097
P2 Phosphorus diatomic rPP 1.893 1.990 0.097
Na2 Sodium diatomic rNaNa 3.079 3.176 0.097
C3H5Cl 1-chloro-1-propene(E) rCCl 1.728 1.824 0.096
KF Potassium Fluoride rKF 2.171 2.267 0.096
CH2FCl fluorochloromethane rCCl 1.762 1.858 0.096
C12H8 biphenylene rCC 1.524 1.428 -0.096
C12H8 biphenylene rCC 1.524 1.428 -0.096
CHFClBr fluorochlorobromomethane rCCl 1.745 1.840 0.095
NaS Sodium sulfide rNaS 2.489 2.584 0.095
AlP Aluminum monophosphide rAlP 2.260 2.354 0.094
AlP Aluminum monophosphide rAlP 2.260 2.354 0.094
AlP Aluminum monophosphide rAlP 2.260 2.354 0.094
C3H5Cl 1-chloro-1-propene(Z) rCCl 1.735 1.828 0.093
BC boron monocarbide rBC 1.491 1.399 -0.093
C4H6S Thiophene, 2,5-dihydro- rCS 1.816 1.907 0.091
C3H3NO Oxazole rCN 1.395 1.305 -0.091
GaP Gallium monophosphide rPGa 2.250 2.340 0.090
GaP Gallium monophosphide rPGa 2.250 2.340 0.090
GaP Gallium monophosphide rPGa 2.250 2.340 0.090
GaP Gallium monophosphide rPGa 2.250 2.340 0.090
BeCl2 Beryllium chloride rBeCl 1.750 1.840 0.090
C2 Carbon diatomic rCC 1.243 1.332 0.090
C2 Carbon diatomic rCC 1.243 1.332 0.090
C12H8 biphenylene rCC 1.432 1.522 0.090
C12H8 biphenylene rCC 1.432 1.522 0.090
CHCCH2CH3 1-Butyne rCC 1.457 1.546 0.089
Li2 Lithium diatomic rLiLi 2.673 2.762 0.089
NaCl Sodium Chloride rNaCl 2.361 2.449 0.088
CHF2Cl difluorochloromethane rCCl 1.747 1.835 0.088
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790 1.877 0.087
AlH+ aluminum monohydride cation rHAl 1.602 1.689 0.087
AlC Aluminum carbide rCAl 1.955 2.042 0.087
SiC silicon monocarbide rCSi 1.722 1.808 0.086
F2+ flourine diatomic cation rFF 1.322 1.408 0.086
ZnS Zinc sulfide rSZn 2.046 2.131 0.085
CH3CH2SH ethanethiol rCS 1.820 1.905 0.085
LiCl- lithium chloride anion rLiCl 2.180 2.264 0.084
CBrCl3 Methane, bromotrichloro- rCCl 1.765 1.849 0.084
NaK Sodium Potassium rNaK 3.589 3.673 0.084
GaAs Gallium arsenide rGaAs 2.530 2.613 0.083
CO Carbon monoxide rCO 1.128 1.211 0.083
BBr Boron monobromide rBBr 1.888 1.970 0.082
CH3SH Methanethiol rCS 1.818 1.899 0.081
He2+ helium dimer cation rHeHe 1.081 1.162 0.081
CH3SSCH3 Disulfide, dimethyl rCS 1.810 1.891 0.081
C5H10S 2H-Thiopyran, tetrahydro- rCS 1.811 1.891 0.080
ClCOClCO Oxalyl chloride rCCl 1.744 1.824 0.080
TiH Titanium monohydride rHTi 1.785 1.864 0.079
CH3OCl methyl hypochlorite rCO 1.389 1.468 0.079
BrF3 Bromine trifluoride rFBr 1.810 1.889 0.079
NaLi lithium sodium rLiNa 2.889 2.967 0.078
CF2CCl2 difluorodichloroethylene rCCl 1.706 1.784 0.078
CH2BrF Methane, bromofluoro- rCBr 1.915 1.991 0.076
HCF Fluoromethylene rCF 1.305 1.381 0.076
CH3Br methyl bromide rCBr 1.934 2.009 0.075
CH3CH2O Ethoxy radical rCC 1.521 1.446 -0.075
F2 Fluorine diatomic rFF 1.412 1.486 0.074
BrF5 bromine pentafluoride rFBr 1.774 1.848 0.074
CF2 Difluoromethylene rCF 1.297 1.371 0.073
CH2O2 Dioxirane rOO 1.516 1.588 0.073
CuCl Copper monochloride rCuCl 2.051 2.124 0.072
LiH Lithium Hydride rLiH 1.595 1.667 0.072
GeF+ Germanium monofluoride cation rFGe 1.665 1.736 0.071
FCO Carbonyl fluoride rCF 1.326 1.397 0.071
BF Boron monofluoride rBF 1.267 1.336 0.070
MgH+ magnesium monohydride cation rHMg 1.652 1.720 0.068
NS+ nitrogen sulfide cation rNS 1.440 1.506 0.066
VO Vanadium monoxide rVO 1.589 1.524 -0.066
AlP Aluminum monophosphide rAlP 2.220 2.155 -0.065
AlP Aluminum monophosphide rAlP 2.220 2.155 -0.065
AlP Aluminum monophosphide rAlP 2.220 2.155 -0.065
SiH Silylidyne rSiH 1.520 1.584 0.064
B2 Boron diatomic rBB 1.590 1.654 0.064
GeF Germanium monofluoride rFGe 1.745 1.808 0.063
O2- oxygen diatomic anion rOO 1.350 1.412 0.062
O2- oxygen diatomic anion rOO 1.350 1.412 0.062
CH2Br2 dibromomethane rCBr 1.925 1.986 0.061
SeO Selenium monoxide rSeO 1.639 1.701 0.061
SiH2(CH3)2 dimethylsilane rSiC 1.868 1.929 0.061
NaH sodium hydride rNaH 1.887 1.947 0.060
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.180 -0.060
AsF Arsenic monofluoride rFAs 1.736 1.796 0.060
AsF Arsenic monofluoride rFAs 1.736 1.796 0.060
SiH+ silicon monohydride cation rHSi 1.504 1.563 0.059
SiH+ silicon monohydride cation rHSi 1.504 1.563 0.059
H2O3 Hydrogen trioxide rOO 1.428 1.487 0.059
CH3F Methyl fluoride rCF 1.383 1.442 0.059
NF nitrogen fluoride rNF 1.317 1.375 0.058
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 1.487 0.057
PH phosphorus monohydride rHP 1.418 1.475 0.057
HO2 Hydroperoxy radical rOO 1.331 1.388 0.057
HO2 Hydroperoxy radical rOO 1.331 1.388 0.057
HFCO formyl fluoride rCF 1.338 1.395 0.057
CS carbon monosulfide rCS 1.535 1.592 0.057
BH3NH3 borane ammonia rBN 1.645 1.702 0.057
HCNO fulminic acid rNO 1.199 1.256 0.057
HCNO fulminic acid rNO 1.199 1.256 0.057
HCNO fulminic acid rNO 1.199 1.256 0.057
GaAs Gallium arsenide rGaAs 2.530 2.587 0.057
HCCF Fluoroacetylene rCF 1.279 1.335 0.056
H2O2 Hydrogen peroxide rOO 1.475 1.531 0.056
CH2O2 Dioxirane rCO 1.388 1.443 0.056
H2O2 Hydrogen peroxide rOO 1.475 1.530 0.055
PH phosphorus monohydride rHP 1.420 1.475 0.055
SiH2 silicon dihydride rSiH 1.514 1.569 0.055
CHBr3 bromoform rCBr 1.924 1.979 0.055
C2H2F2 Ethene, 1,2-difluoro-, (Z)- rCF 1.335 1.390 0.055
H2CS Thioformaldehyde rCS 1.611 1.665 0.055
AsF Arsenic monofluoride rFAs 1.736 1.790 0.054
CH3CH2SH ethanethiol rSH 1.322 1.376 0.054
CH3CH2SH ethanethiol rSH 1.322 1.376 0.054
C3H8O2 1,3-Propanediol rCO 1.410 1.463 0.053
PH phosphorus monohydride rPH 1.422 1.475 0.053
BrNO Nitrosyl bromide rNBr 2.140 2.193 0.053
O2 Oxygen diatomic rOO 1.208 1.260 0.053
Si(CH3)4 tetramethylsilane rSiC 1.875 1.928 0.053
HS Mercapto radical rSH 1.341 1.392 0.051
BrCN Cyanogen bromide rCBr 1.789 1.840 0.051
C2H2F2 Ethene, 1,2-difluoro-, (E)- rCF 1.344 1.395 0.051
C2H4F2 1,2-difluoroethane rCF 1.390 1.441 0.051
CF3OF Trifluoromethylhypofluorite rOF 1.421 1.471 0.050
CF3OF Trifluoromethylhypofluorite rOF 1.421 1.471 0.050
293 molecules.