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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 BLYP/TZVP

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Mg2 Magnesium diatomic rMgMg 3.891 8.914 5.023
C4H6 1-Methylcyclopropene rCH 1.085 4.232 3.147
C4H6 1-Methylcyclopropene rCH 1.087 3.441 2.354
Ar2 Argon diatomic rArAr 3.758 4.911 1.153
S4 Sulfur tetramer rSS 2.155 2.972 0.817
C4H6 1-Methylcyclopropene rCC 1.476 2.275 0.799
HSSSH trisulfane rHS 1.344 2.139 0.796
HSSSH trisulfane rHS 1.344 2.139 0.796
HSSSH trisulfane rHS 1.344 2.139 0.795
HSSSH trisulfane rHS 1.344 2.139 0.795
CH3CH2SH ethanethiol rCH 1.095 1.877 0.782
CH3CH2SH ethanethiol rCH 1.095 1.871 0.776
C4H6 1-Methylcyclopropene rCH 1.087 1.835 0.748
C4H6 1-Methylcyclopropene rCH 1.098 1.786 0.688
C4H6 1-Methylcyclopropene rCH 1.098 1.766 0.668
CH3SO2NH2 methanesulfonamide rCN 1.207 1.750 0.544
S4 Sulfur tetramer rSS 2.155 2.674 0.519
S4 Sulfur tetramer rSS 2.155 2.672 0.517
C4H6 1-Methylcyclopropene rCH 1.070 1.521 0.451
CH3CH2SH ethanethiol rCH 1.089 1.533 0.444
CH3CH2SH ethanethiol rCH 1.089 1.532 0.443
CH3CH2SH ethanethiol rCH 1.092 1.533 0.441
CH3CH2SH ethanethiol rCH 1.092 1.532 0.440
C2H4F2 1,2-difluoroethane rCH 1.093 1.528 0.435
C4H10O Methyl propyl ether rCC 1.530 1.100 -0.430
C2H4F2 1,2-difluoroethane rCH 1.093 1.513 0.420
C4H6 1-Methylcyclopropene rCC 1.515 1.098 -0.417
Ar2+ Argon diatomic cation rArAr 2.320 2.706 0.386
CH2CHCH2F Allyl Fluoride rHC 1.130 1.502 0.372
CH2CHCH2F Allyl Fluoride rHC 1.130 1.498 0.368
C3H3NO Isoxazole rCH 1.075 1.429 0.354
CH3CH2SH ethanethiol rCC 1.528 1.877 0.349
CH3CH2SH ethanethiol rCC 1.528 1.871 0.343
C4H10O Methyl propyl ether rCH 1.099 1.431 0.332
GaP Gallium monophosphide rPGa 2.450 2.121 -0.329
GaP Gallium monophosphide rPGa 2.450 2.121 -0.329
GaP Gallium monophosphide rPGa 2.450 2.121 -0.329
GaP Gallium monophosphide rPGa 2.450 2.121 -0.329
CaO Calcium monoxide rOCa 1.822 2.147 0.325
Be2 Beryllium diatomic rBeBe 2.460 2.137 -0.323
S4 Sulfur tetramer rSS 1.898 2.201 0.303
AlP Aluminum monophosphide rAlP 2.400 2.110 -0.290
AlP Aluminum monophosphide rAlP 2.400 2.110 -0.290
AlP Aluminum monophosphide rAlP 2.400 2.110 -0.290
ClOOCl Dichlorine dioxide rOCl 1.704 1.994 0.290
CH3CH2SH ethanethiol rCS 1.820 1.532 -0.288
CH3CH2SH ethanethiol rCS 1.820 1.533 -0.287
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.322 0.282
CaS Calcium sulfide rSCa 2.318 2.596 0.278
C2H2+ acetylene cation rCH 1.077 1.331 0.254
CaC Calcium monocarbide rCCa 2.302 2.551 0.249
S3 Sulfur trimer rSS 1.917 2.156 0.239
CaBr Calcium monobromide rCaBr 2.594 2.825 0.232
ClF3 Chlorine trifluoride rFCl 1.597 1.826 0.229
ClF3 Chlorine trifluoride rFCl 1.597 1.826 0.229
Si2H2 disilyne rSiSi 2.215 1.990 -0.225
C4H6 1-Methylcyclopropene rCC 1.300 1.521 0.221
Ne2+ Neon diatomic cation rNeNe 1.765 1.980 0.215
ONNO NO dimer rNN 2.236 2.035 -0.201
N2 Nitrogen diatomic rNN 1.098 1.296 0.199
N2 Nitrogen diatomic rNN 1.098 1.296 0.199
Si2H2 disilyne rSiH 1.668 1.470 -0.198
CaH Calcium monohydride rCaH 2.003 2.189 0.187
CHF2CHF2 1,1,2,2-tetrafluoroethane rCF 1.359 1.542 0.183
HClO4 perchloric acid rOCl 1.641 1.819 0.178
GaP Gallium monophosphide rPGa 2.110 2.288 0.178
GaP Gallium monophosphide rPGa 2.110 2.288 0.178
GaP Gallium monophosphide rPGa 2.110 2.288 0.178
GaP Gallium monophosphide rPGa 2.110 2.288 0.178
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.775 0.172
ClOOCl Dichlorine dioxide rOO 1.426 1.262 -0.164
GaP Gallium monophosphide rPGa 2.450 2.288 -0.162
GaP Gallium monophosphide rPGa 2.450 2.288 -0.162
GaP Gallium monophosphide rPGa 2.450 2.288 -0.162
GaP Gallium monophosphide rPGa 2.450 2.288 -0.162
Si2H2 disilyne rSiH 1.668 1.508 -0.160
CaBr2 Calcium dibromide rCaBr 2.616 2.771 0.155
AlP Aluminum monophosphide rAlP 2.260 2.110 -0.150
AlP Aluminum monophosphide rAlP 2.260 2.110 -0.150
AlP Aluminum monophosphide rAlP 2.260 2.110 -0.150
AlP Aluminum monophosphide rAlP 2.400 2.252 -0.148
AlP Aluminum monophosphide rAlP 2.400 2.252 -0.148
AlP Aluminum monophosphide rAlP 2.400 2.252 -0.148
AlP Aluminum monophosphide rAlP 2.400 2.252 -0.148
AlP Aluminum monophosphide rAlP 2.400 2.252 -0.148
AlP Aluminum monophosphide rAlP 2.400 2.252 -0.148
N2O4 Dinitrogen tetroxide rNN 1.782 1.923 0.141
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.851 0.138
FSN Thiazyl fluoride rFS 1.643 1.780 0.137
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.165 0.135
ClF3 Chlorine trifluoride rFCl 1.697 1.826 0.129
ClF3 Chlorine trifluoride rFCl 1.697 1.826 0.129
GaP Gallium monophosphide rPGa 2.250 2.121 -0.129
GaP Gallium monophosphide rPGa 2.250 2.121 -0.129
GaP Gallium monophosphide rPGa 2.250 2.121 -0.129
GaP Gallium monophosphide rPGa 2.250 2.121 -0.129
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.113 -0.127
LiK Lithium Potassium rLiK 3.270 3.397 0.127
GaP Gallium monophosphide rPGa 2.240 2.121 -0.119
GaP Gallium monophosphide rPGa 2.240 2.121 -0.119
GaP Gallium monophosphide rPGa 2.240 2.121 -0.119
GaP Gallium monophosphide rPGa 2.240 2.121 -0.119
ClF3 Chlorine trifluoride rFCl 1.597 1.715 0.118
ClF3 Chlorine trifluoride rFCl 1.597 1.715 0.118
KOH Potassium hydroxide rOK 2.212 2.328 0.117
Be2 Beryllium diatomic rBeBe 2.460 2.346 -0.114
SO2F2 Sulfuryl fluoride rFS 1.530 1.644 0.114
ClF3 Chlorine trifluoride rFCl 1.697 1.808 0.112
ClF3 Chlorine trifluoride rFCl 1.697 1.808 0.112
F2SO Thionyl Fluoride rFS 1.585 1.696 0.110
AlP Aluminum monophosphide rAlP 2.220 2.110 -0.110
AlP Aluminum monophosphide rAlP 2.220 2.110 -0.110
AlP Aluminum monophosphide rAlP 2.220 2.110 -0.110
N2 Nitrogen diatomic rNN 1.213 1.105 -0.108
N2 Nitrogen diatomic rNN 1.213 1.105 -0.108
N2 Nitrogen diatomic rNN 1.213 1.105 -0.108
N2 Nitrogen diatomic rNN 1.213 1.105 -0.108
N2 Nitrogen diatomic rNN 1.213 1.105 -0.108
N2 Nitrogen diatomic rNN 1.213 1.105 -0.108
KH Potassium hydride rKH 2.243 2.348 0.106
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.644 0.105
OClO Chlorine dioxide rClO 1.470 1.575 0.105
HClO4 perchloric acid rOCl 1.404 1.508 0.104
OPCl Phosphorus oxychloride rPCl 2.059 2.162 0.104
He2+ helium diatomic cation rHeHe 1.081 1.183 0.103
KrF2 Krypton difluoride rFKr 1.875 1.977 0.102
NCl3 nitrogen trichloride rNCl 1.754 1.855 0.101
K2 Potassium diatomic rKK 3.905 4.006 0.101
FNO2 Nitryl fluoride rNF 1.467 1.567 0.100
Cl2 Chlorine diatomic rClCl 1.988 2.088 0.100
CFCl chlorofluoromethylene rCCl 1.714 1.814 0.100
SCl2 Sulfur dichloride rSCl 2.013 2.109 0.096
SF4 Sulfur tetrafluoride rSF 1.646 1.742 0.096
C2H5NO3 Nitric acid, ethyl ester rNO 1.407 1.502 0.095
SFCl Sulfur chloride fluoride rSCl 1.994 2.089 0.095
ClNO Nitrosyl chloride rNCl 1.975 2.070 0.095
GaAs Gallium arsenide rGaAs 2.530 2.625 0.095
CH2ClCCCl 1,3-dichloropropyne rCCl 1.779 1.874 0.095
GaAs Gallium arsenide rGaAs 2.530 2.625 0.095
Cl2+ chlorine diatomic cation rClCl 1.892 1.986 0.095
BrCl Bromine monochloride rClBr 2.136 2.229 0.093
CO Carbon monoxide rCO 1.128 1.221 0.092
Br2 Bromine diatomic rBrBr 2.281 2.372 0.091
SOF4 Sulfur tetrafluoride oxide rFS 1.596 1.687 0.091
FNO Nitrosyl fluoride rNF 1.512 1.602 0.090
GaAs Gallium arsenide rGaAs 2.530 2.620 0.090
CH3SSH Hydrogen methyl disulfide rSS 2.038 2.128 0.090
GaAs Gallium arsenide rGaAs 2.530 2.620 0.090
SF4 Sulfur tetrafluoride rSF 1.545 1.635 0.090
PBr3 Phosphorus tribromide rPBr 2.220 2.309 0.088
SCl sulfur monochloride rSCl 1.975 2.062 0.087
SCl sulfur monochloride rSCl 1.975 2.062 0.086
HSSSH trisulfane rSS 2.053 2.139 0.086
HSSSH trisulfane rSS 2.053 2.139 0.086
HSSSH trisulfane rSS 2.053 2.139 0.086
HSSSH trisulfane rSS 2.053 2.139 0.086
SiBr Silicon monobromide rSiBr 2.209 2.294 0.085
HSSSH trisulfane rSS 2.054 2.139 0.085
HSSSH trisulfane rSS 2.054 2.139 0.085
HSSSH trisulfane rSS 2.054 2.139 0.085
HSSSH trisulfane rSS 2.054 2.139 0.085
HNO3 Nitric acid rNO 1.406 1.490 0.084
Si2H2 disilyne rSiSi 2.215 2.131 -0.084
N2 Nitrogen diatomic rNN 1.213 1.296 0.084
N2 Nitrogen diatomic rNN 1.213 1.296 0.084
SF5Cl sulfur chloropentafluoride rFS 1.576 1.659 0.083
SF6 Sulfur Hexafluoride rSF 1.561 1.644 0.083
CH2BrF Methane, bromofluoro- rCBr 1.915 1.998 0.083
HClO4 perchloric acid rOCl 1.414 1.496 0.082
H2S2 Disulfane rSS 2.056 2.138 0.081
SSO Disulfur monoxide rSS 1.884 1.966 0.081
CH3CHClCH3 Propane, 2-chloro- rCCl 1.798 1.879 0.081
CH3SOCH3 Dimethyl sulfoxide rCS 1.799 1.880 0.081
SeF4 Selenium tetrafluoride rFSe 1.682 1.763 0.081
GaBr Gallium monobromide rGaBr 2.352 2.433 0.081
Si2H2 disilyne rSiH 1.668 1.748 0.080
CH3CHClCH3 Propane, 2-chloro- rCCl 1.798 1.878 0.080
SF2 sulfur difluoride rSF 1.587 1.667 0.079
AsCl3 Arsenous trichloride rClAs 2.166 2.245 0.079
ClOF3 Chlorine trifluoride oxide rOCl 1.405 1.483 0.078
SeCl2 Selenium Dichloride rClSe 2.157 2.235 0.078
ClF Chlorine monofluoride rFCl 1.628 1.706 0.078
SeF4 Selenium tetrafluoride rFSe 1.771 1.848 0.077
SFCl Sulfur chloride fluoride rFS 1.606 1.683 0.077
CH2ClCHCHCH3 2-Butene, 1-chloro- rCCl 1.807 1.883 0.076
GaCl Gallium monochloride rClGa 2.202 2.277 0.075
AlBr Aluminum monobromide rAlBr 2.295 2.370 0.075
HOSH hydrogen thioperoxide rSO 1.662 1.737 0.075
C4H8O2 Ethyl acetate rCO 1.448 1.523 0.075
GeCl Germanium monochloride rClGe 2.164 2.238 0.074
HSiCl Chlorosilylene rSiCl 2.067 2.141 0.074
GaCl Gallium monochloride rClGa 2.202 2.275 0.074
C2H6O2S Dimethyl sulfone rCS 1.777 1.851 0.074
NHCl2 dichloroamine rNCl 1.760 1.834 0.074
NH2SH Thiohydroxylamine rNS 1.705 1.778 0.073
NH2SH Thiohydroxylamine rNS 1.705 1.778 0.073
S3 Sulfur trimer rSS 1.917 1.990 0.073
GeBr4 Germanium tetrabromide rGeBr 2.272 2.345 0.073
HOCl hypochlorous acid rClO 1.697 1.770 0.073
HSiBr monobromosilylene rSiBr 2.237 2.310 0.073
GeCl Germanium monochloride rClGe 2.164 2.236 0.072
BrF Bromine monofluoride rFBr 1.759 1.830 0.071
S2 Sulfur diatomic rSS 1.889 1.960 0.071
C2 Carbon diatomic rCC 1.243 1.313 0.071
SiBr4 Silicon tetrabromide rSiBr 2.183 2.253 0.070
CF2Cl2 difluorodichloromethane rCCl 1.744 1.814 0.070
SF Monosulfur monofluoride rSF 1.599 1.669 0.069
SiCl Clorosilylidyne rSiCl 2.061 2.131 0.069
Se2 Selenium diatomic rSeSe 2.166 2.235 0.069
SiF3 Silicon trifluoride radical rFSi 1.565 1.634 0.069
C2H5Br Ethyl bromide rCBr 1.950 2.019 0.069
PF2 Phosphorus difluoride rPF 1.579 1.648 0.069
C2H6O2S Dimethyl sulfone rSO 1.431 1.500 0.069
HOBr Hypobromous acid rBrO 1.834 1.902 0.068
ClCOClCO Oxalyl chloride rCCl 1.744 1.812 0.068
Si2H2 disilyne rSiSi 2.215 2.147 -0.068
BeCl2 Beryllium chloride rBeCl 1.750 1.818 0.068
NCl nitrogen monochloride rNCl 1.611 1.678 0.068
SiCl3CH3 methyltrichlorosilane rSiCl 2.026 2.093 0.067
CHFClBr fluorochlorobromomethane rCBr 1.928 1.995 0.067
SO3 Sulfur trioxide rSO 1.418 1.484 0.067
AlCl Aluminum monochloride rAlCl 2.130 2.197 0.067
SiF2 Silicon difluoride rFSi 1.590 1.656 0.066
PF5 Phosphorus pentafluoride rPF 1.534 1.600 0.066
SO2 Sulfur dioxide rSO 1.432 1.498 0.066
SO2 Sulfur dioxide rSO 1.432 1.498 0.066
B4H10 Tetraborane(10) rHB 1.484 1.418 -0.066
S2N2 Disulfur dinitride rNS 1.642 1.708 0.066
CHFClBr fluorochlorobromomethane rCBr 1.928 1.993 0.065
GeF2 Germanium difluoride rGeCl 1.732 1.797 0.065
SSO Disulfur monoxide rSO 1.456 1.521 0.065
SiH3Br bromosilane rSiBr 2.210 2.275 0.065
GeF4 Germanium tetrafluoride rFGe 1.670 1.735 0.065
SO Sulfur monoxide rSO 1.481 1.546 0.065
SO Sulfur monoxide rSO 1.481 1.546 0.065
SiBr+ Silicon monobromide cation rSiBr 2.095 2.159 0.064
SO Sulfur monoxide rSO 1.481 1.545 0.064
SO Sulfur monoxide rSO 1.481 1.545 0.064
CHFClBr fluorochlorobromomethane rCCl 1.745 1.809 0.064
SO Sulfur monoxide rSO 1.481 1.545 0.064
SO Sulfur monoxide rSO 1.481 1.545 0.064
CHFClBr fluorochlorobromomethane rCCl 1.745 1.808 0.063
CH3CCl2CH3 Propane, 2,2-dichloro- rCCl 1.799 1.862 0.063
CF3Br Bromotrifluoromethane rCBr 1.923 1.986 0.063
SiF silicon monofluoride rSiF 1.604 1.667 0.063
As4 Arsenic tetramer rAsAs 2.435 2.497 0.062
GeF Germanium monofluoride rFGe 1.745 1.807 0.062
CH2BrCl Methane, bromochloro- rCBr 1.928 1.989 0.061
CH2CHCH2F Allyl Fluoride rCF 1.370 1.431 0.061
CH2CHCH2F Allyl Fluoride rCF 1.370 1.431 0.061
GaF Gallium monofluoride rFGa 1.774 1.835 0.061
SiH2Cl2 dichlorosilane rSiCl 2.033 2.094 0.061
GeF Germanium monofluoride rFGe 1.745 1.806 0.060
AsF Arsenic monofluoride rFAs 1.736 1.796 0.060
NF3 Nitrogen trifluoride rNF 1.365 1.425 0.060
GeCl2 Germanium dichloride rClGe 2.186 2.246 0.060
B2 Boron diatomic rBB 1.590 1.530 -0.060
NH2SH Thiohydroxylamine rNS 1.719 1.778 0.059
NH2SH Thiohydroxylamine rNS 1.719 1.778 0.059
GaF Gallium monofluoride rFGa 1.774 1.834 0.059
SiH2F2 difluorosilane rSiF 1.576 1.635 0.059
CH3Br methyl bromide rCBr 1.934 1.993 0.059
BrO Bromine monoxide rOBr 1.718 1.776 0.058
BrO Bromine monoxide rOBr 1.718 1.776 0.058
NBr nitrogen monobromide rNBr 1.765 1.823 0.058
CH3SOCH3 Dimethyl sulfoxide rSO 1.485 1.543 0.058
SiF+ silicon monofluoride cation rFSi 1.527 1.584 0.058
SiHF3 trifluorosilane rSiF 1.563 1.620 0.057
SiH3Cl chlorosilane rSiCl 2.051 2.108 0.057
CF3Cl Methane, chlorotrifluoro- rCCl 1.752 1.809 0.057
AlF Aluminum monofluoride rAlF 1.654 1.711 0.057
F2SO Thionyl Fluoride rOS 1.413 1.470 0.057
AsF Arsenic monofluoride rFAs 1.736 1.793 0.057
CH3CH2SH ethanethiol rCS 1.820 1.877 0.057
GeSe Germanium monoselenide rGeSe 2.135 2.191 0.056
C2H2ClF 1-chloro-1-fluoroethylene rCCl 1.704 1.760 0.056
SiC silicon monocarbide rCSi 1.722 1.666 -0.056
GeH3F monofluorogermane rGeF 1.731 1.787 0.056
SiH3F monofluorosilane rSiF 1.595 1.650 0.056
GeF+ Germanium monofluoride cation rFGe 1.665 1.721 0.055
SO2F2 Sulfuryl fluoride rOS 1.405 1.460 0.055
C2H2+ acetylene cation rCC 1.253 1.308 0.055
HCO Formyl radical rCH 1.080 1.135 0.055
KOH Potassium hydroxide rOH 0.912 0.967 0.055
S4 Sulfur tetramer rSS 1.898 1.952 0.054
S4 Sulfur tetramer rSS 1.898 1.952 0.054
CH2CClCHCH2 1,3-Butadiene, 2-chloro- rCCl 1.742 1.796 0.054
CH2BrCl Methane, bromochloro- rCCl 1.755 1.809 0.054
B2 Boron diatomic rBB 1.590 1.643 0.053
SOF4 Sulfur tetrafluoride oxide rSO 1.409 1.462 0.053
CH2Br2 dibromomethane rCBr 1.925 1.978 0.053
C3H6S3 1,3,5-Trithiane rCS 1.801 1.855 0.053
CH3SeCH3 dimethylselenide rCSe 1.943 1.996 0.053
CF3OF Trifluoromethylhypofluorite rOF 1.421 1.474 0.053
C6H4Cl2 1,4-dichlorobenzene rCCl 1.729 1.782 0.053
HN3 hydrogen azide rNH 0.975 1.027 0.052
ZnCN Zinc monocyanide rCZn 1.950 2.002 0.052
ClO Monochlorine monoxide rClO 1.596 1.648 0.052
PF5 Phosphorus pentafluoride rFP 1.577 1.629 0.052
HCCl Chloromethylene rCCl 1.696 1.748 0.052
C2H4S Thiirane rCS 1.815 1.866 0.051
CH3CH2SH ethanethiol rCS 1.820 1.871 0.051
CHCl3 Chloroform rCCl 1.762 1.813 0.051
CCl4 Carbon tetrachloride rCCl 1.767 1.818 0.051
B4H10 Tetraborane(10) rHB 1.315 1.264 -0.051
CH2Cl2 Methylene chloride rCCl 1.767 1.818 0.051
Si2H6 disilane rSiSi 2.320 2.371 0.051
SiSe Silicon Monoselenide rSiSe 2.058 2.109 0.050
308 molecules.