return to home page Computational Chemistry Comparison and Benchmark DataBase Release 19 (April 2018) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Geometry > Bad Calculations > Bad Calculated Bond Lengths OR Resources > Bad Calculations > Geometry > Bad Calculated Bond Lengths

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 B3LYP/3-21G

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.022 -0.372
NH3NH3 Ammonia Dimer rCC 1.389 1.026 -0.363
CH3SOCH3 Dimethyl sulfoxide rSO 1.485 1.638 0.153
CH3SOCH3 Dimethyl sulfoxide rCS 1.799 1.932 0.133
C2H6O2S Dimethyl sulfone rSO 1.431 1.594 0.163
C2H6O2S Dimethyl sulfone rCS 1.777 1.896 0.119
CH3CCl3 Ethane, 1,1,1-trichloro- rCCl 1.767 1.869 0.102
CH3Cl Methyl chloride rCCl 1.785 1.901 0.116
CH2BrCl Methane, bromochloro- rCCl 1.755 1.886 0.131
CH3CH2Cl Ethyl chloride rCCl 1.789 1.917 0.128
CH2CHCl Ethene, chloro- rCCl 1.726 1.841 0.115
CH3CH2SH ethanethiol rCS 1.820 1.920 0.100
CH3CHClCH3 Propane, 2-chloro- rCCl 1.798 1.930 0.132
CH3CHCl2 Ethane, 1,1-dichloro- rCCl 1.766 1.885 0.119
CH2CCl2 Ethene, 1,1-dichloro- rCCl 1.710 1.814 0.104
CH3COCl Acetyl Chloride rCCl 1.798 1.976 0.178
CCl2O Phosgene rCCl 1.737 1.864 0.128
CHF2Cl difluorochloromethane rCCl 1.747 1.923 0.176
CBrCl3 Methane, bromotrichloro- rCCl 1.765 1.867 0.102
CFCl3 Trichloromonofluoromethane rCCl 1.764 1.867 0.103
CF2Cl2 difluorodichloromethane rCCl 1.744 1.881 0.137
CF3Cl Methane, chlorotrifluoro- rCCl 1.752 1.892 0.140
SiCl3CH3 methyltrichlorosilane rSiCl 2.026 2.159 0.133
CH3CHClCH2CH3 Butane, 2-chloro- rCCl 1.781 1.933 0.152
CH2ClCHClCH3 Propane, 1,2-dichloro- rCCl 1.793 1.915 0.122
CH2ClCHCl2 1,1,2-trichloroethane rCCl 1.776 1.895 0.119
ClCOClCO Oxalyl chloride rCCl 1.744 1.879 0.135
C3H5Cl3 Propane, 1,2,3-trichloro- rCCl 1.790 1.932 0.142
C3H5ClO Oxirane, (chloromethyl)- rCCl 1.798 1.916 0.118
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790 1.911 0.121
C6H5Cl chlorobenzene rCCl 1.725 1.835 0.110
CH2ClCH2CH2CH3 Butane, 1-chloro- rCCl 1.780 1.916 0.136
CHClCHCl Ethene, 1,2-dichloro-, (E)- rCCl 1.718 1.829 0.111
C3H6S Thietane rCS 1.847 1.947 0.100
CH2BrF Methane, bromofluoro- rCBr 1.915 2.024 0.109
C2H4S Thiirane rCS 1.815 1.945 0.130
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- rCCl 1.803 1.941 0.138
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.915 0.119
CH2SHCH2SH 1,2-Ethanedithiol rCS 1.819 1.921 0.102
CH3CH(CH3)ONO Isopropyl nitrite rON 1.414 1.519 0.105
CH2CHCHClCH3 1-Butene, 3-chloro- rCCl 1.813 1.944 0.131
CH2ClCHCHCH3 2-Butene, 1-chloro- rCCl 1.807 1.909 0.102
CH2FCl fluorochloromethane rCCl 1.762 1.923 0.161
CH3OCl methyl hypochlorite rOCl 1.674 1.841 0.167
CHFClBr fluorochlorobromomethane rCCl 1.745 1.902 0.157
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804 1.909 0.105
CH3SSCH3 Disulfide, dimethyl rSS 2.038 2.274 0.236
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCCl 1.794 1.919 0.125
GaAs Gallium arsenide rGaAs 2.530 2.636 0.106
CCl2 dichloromethylene rCCl 1.711 1.883 0.171
CFCl chlorofluoromethylene rCCl 1.714 1.958 0.244
C4H6S Thiophene, 2,5-dihydro- rCS 1.816 1.921 0.105
C2H2ClF 1-chloro-1-fluoroethylene rCCl 1.704 1.835 0.130
SF6 Sulfur Hexafluoride rSF 1.561 1.669 0.108
ClNO Nitrosyl chloride rNCl 1.975 2.081 0.106
SO2F2 Sulfuryl fluoride rFS 1.530 1.680 0.150
SO2F2 Sulfuryl fluoride rOS 1.405 1.551 0.146
CH3SO2NH2 methanesulfonamide rCN 1.207 1.810 0.603
CCl carbon monochloride rCCl 1.649 1.836 0.187
CBr Carbon monobromide rCBr 1.821 1.951 0.131
SiH2Cl2 dichlorosilane rSiCl 2.033 2.171 0.138
SO2 Sulfur dioxide rSO 1.432 1.582 0.150
SO3 Sulfur trioxide rSO 1.418 1.577 0.160
AlCl3 Aluminum trichloride rAlCl 2.060 2.164 0.104
KCl Potassium Chloride rKCl 2.667 2.795 0.129
I2 Iodine diatomic rII 2.665 2.902 0.237
HClO4 perchloric acid rOCl 1.641 1.910 0.269
HClO4 perchloric acid rOCl 1.404 1.655 0.251
HClO4 perchloric acid rOCl 1.414 1.649 0.235
ClFO3 Perchloryl fluoride rClO 1.400 1.642 0.242
ClFO3 Perchloryl fluoride rFCl 1.598 1.840 0.242
H2SO4 Sulfuric acid rOH 0.970 3.293 2.323
H2SO4 Sulfuric acid rSO 1.574 1.729 0.155
H2SO4 Sulfuric acid rSO 1.422 1.568 0.146
SOCl2 thionyl chloride rSCl 2.076 2.378 0.302
SOCl2 thionyl chloride rSO 1.443 1.570 0.127
PCl3 Phosphorus trichloride rPCl 2.043 2.254 0.211
Br2 Bromine diatomic rBrBr 2.281 2.474 0.193
KBr Potassium Bromide rKBr 2.821 2.967 0.147
Cl2+ chlorine diatomic cation rClCl 1.892 2.165 0.273
Cl2 Chlorine diatomic rClCl 1.988 2.232 0.244
F2SO Thionyl Fluoride rOS 1.413 1.553 0.141
F2SO Thionyl Fluoride rFS 1.585 1.714 0.129
SF4 Sulfur tetrafluoride rSF 1.545 1.680 0.135
AsCl3 Arsenous trichloride rClAs 2.166 2.308 0.142
BrF3 Bromine trifluoride rFBr 1.721 1.830 0.109
BrF5 bromine pentafluoride rFBr 1.689 1.798 0.109
IBr Iodine monobromide rBrI 2.469 2.679 0.210
PBr3 Phosphorus tribromide rPBr 2.220 2.414 0.194
SiBr4 Silicon tetrabromide rSiBr 2.183 2.312 0.129
ClF Chlorine monofluoride rFCl 1.628 1.753 0.124
ClF3 Chlorine trifluoride rFCl 1.597 1.779 0.182
ClF3 Chlorine trifluoride rFCl 1.697 1.842 0.146
HOCl hypochlorous acid rClO 1.691 1.834 0.144
ICl Iodine monochloride rClI 2.321 2.526 0.205
Cl2O Dichlorine monoxide rClO 1.696 1.835 0.139
SO2Cl2 Sulfuryl chloride rSCl 2.076 2.376 0.300
SO2Cl2 Sulfuryl chloride rSO 1.443 1.571 0.128
He2+ helium dimer cation rHeHe 1.081 1.233 0.152
GeCl Germanium monochloride rClGe 2.164 2.279 0.115
CaBr Calcium monobromide rCaBr 2.594 2.851 0.258
S2Cl2 Disulfur dichloride rSCl 2.057 2.296 0.239
S2Cl2 Disulfur dichloride rSS 1.931 2.170 0.239
SiHCl3 Trichlorosilane rSiCl 2.020 2.153 0.133
Cl3PO Phosphoryl chloride rPCl 1.989 2.225 0.236
SiCl4 Silane, tetrachloro- rSiCl 2.019 2.140 0.121
PCl5 Phosphorus pentachloride rPCl 2.020 2.239 0.219
PCl5 Phosphorus pentachloride rPCl 2.124 2.335 0.211
OClO Chlorine dioxide rClO 1.470 1.713 0.243
S8 Octasulfur rSS 2.059 2.274 0.215
SCl2 Sulfur dichloride rSCl 2.013 2.253 0.241
LiK Lithium Potassium rLiK 3.270 3.375 0.105
GaP Gallium monophosphide rPGa 2.450 2.320 -0.130
LiO lithium oxide rLiO 1.688 1.557 -0.131
PO2 Phosphorus dioxide rPO 1.467 1.583 0.117
P4 Phosphorus tetramer rPP 2.210 2.438 0.228
Se2 Selenium diatomic rSeSe 2.166 2.316 0.150
As4 Arsenic tetramer rAsAs 2.435 2.597 0.162
NCl nitrogen monochloride rNCl 1.611 1.817 0.207
PS phosphorus sulfide rPS 1.900 2.034 0.134
ClOOCl Dichlorine dioxide rOCl 1.704 1.881 0.177
ClNO2 Nitryl chloride rNCl 1.840 2.006 0.166
P2H4 H2PPH2 rPP 2.219 2.395 0.176
H2S2 Disulfane rSS 2.056 2.294 0.238
SiH3Br bromosilane rSiBr 2.210 2.348 0.138
SiH3Cl chlorosilane rSiCl 2.051 2.194 0.144
CuF Copper monofluoride rCuF 1.745 1.597 -0.148
SiCl2 Dichlorosilylene rSiCl 2.076 2.231 0.155
AlCl Aluminum monochloride rAlCl 2.130 2.272 0.142
SOF4 Sulfur tetrafluoride oxide rSO 1.409 1.548 0.139
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.676 0.137
SOF4 Sulfur tetrafluoride oxide rFS 1.596 1.699 0.103
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.360 0.330
SF5Cl sulfur chloropentafluoride rFS 1.576 1.686 0.110
SF2 sulfur difluoride rSF 1.587 1.704 0.116
SO Sulfur monoxide rSO 1.481 1.623 0.142
SO Sulfur monoxide rOS 1.500 1.624 0.123
SO+ sulfur monoxide cation rOS 1.424 1.545 0.121
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.383 0.343
BrCl Bromine monochloride rClBr 2.136 2.350 0.214
SiCl Clorosilylidyne rSiCl 2.061 2.233 0.172
NBr nitrogen monobromide rNBr 1.765 1.903 0.138
Be2 Beryllium diatomic rBeBe 2.460 2.579 0.119
PO- phosphorus monoxide anion rOP 1.540 1.664 0.124
CaH Calcium monohydride rCaH 2.003 2.177 0.175
HBS hydrogen boron sulfide rBH 1.169 1.626 0.456
HBS hydrogen boron sulfide rBS 1.599 1.169 -0.431
SiBr Silicon monobromide rSiBr 2.209 2.385 0.176
ClO Monochlorine monoxide rClO 1.596 1.764 0.168
SCl sulfur monochloride rSCl 1.975 2.220 0.244
FO2 Dioxygen monofluoride rOO 1.200 1.337 0.137
FO2 Dioxygen monofluoride rFO 1.649 1.546 -0.103
BrO Bromine monoxide rOBr 1.718 1.843 0.125
PF+ phosphorus monofluoride cation rFP 1.500 1.609 0.109
SF Monosulfur monofluoride rSF 1.599 1.703 0.104
C3H5Cl 1-chloro-1-propene(Z) rCCl 1.735 1.846 0.111
C3H5Cl 1-chloro-1-propene(E) rCCl 1.728 1.842 0.114
PCl phosphorus chloride rPCl 2.018 2.234 0.216
FSN Thiazyl fluoride rFS 1.643 1.768 0.125
FSN Thiazyl fluoride rNS 1.448 1.554 0.106
CaS Calcium sulfide rSCa 2.318 2.617 0.299
SSO Disulfur monoxide rSS 1.884 2.129 0.245
SSO Disulfur monoxide rSO 1.456 1.605 0.148
OPCl Phosphorus oxychloride rPCl 2.059 2.322 0.263
S2 Sulfur diatomic rSS 1.889 2.082 0.192
S2+ sulfur dimer cation rSS 1.825 1.989 0.164
S2N2 Disulfur dinitride rNS 1.642 1.815 0.174
Mg2 Magnesium diatomic rMgMg 3.891 4.201 0.311
ClOF3 Chlorine trifluoride oxide rOCl 1.405 1.629 0.224
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.821 0.218
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.858 0.145
Al2 Aluminum diatomic rAlAl 2.701 2.545 -0.156
ClS2 Sulfur chloride rSCl 2.071 2.336 0.265
ClS2 Sulfur chloride rSS 1.906 2.100 0.194
ONNO NO dimer rNN 2.236 1.966 -0.270
CaC Calcium monocarbide rCCa 2.302 2.498 0.196
ZnCN Zinc monocyanide rCZn 1.950 1.825 -0.125
177 molecules.