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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/6-311G*

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.024 -0.370
NH3NH3 Ammonia Dimer rCC 1.389 1.026 -0.363
CH3OCl methyl hypochlorite rOCl 1.674 1.795 0.121
ZnS Zinc sulfide rSZn 2.046 2.182 0.136
CFCl chlorofluoromethylene rCCl 1.714 1.824 0.110
ClNO Nitrosyl chloride rNCl 1.975 2.107 0.132
SO2F2 Sulfuryl fluoride rFS 1.530 1.632 0.102
HNCS Isothiocyanic acid rCN 1.207 1.590 0.383
HNCS Isothiocyanic acid rCS 1.567 1.215 -0.352
CH3SO2NH2 methanesulfonamide rCN 1.207 1.736 0.529
I2 Iodine diatomic rII 2.665 2.775 0.109
HClO4 perchloric acid rOCl 1.641 1.805 0.164
ClFO3 Perchloryl fluoride rFCl 1.598 1.781 0.183
SOCl2 thionyl chloride rSCl 2.076 2.228 0.152
Cl2 Chlorine diatomic rClCl 1.988 2.095 0.107
F2SO Thionyl Fluoride rFS 1.585 1.687 0.102
BrF3 Bromine trifluoride rFBr 1.721 1.833 0.112
FNO3 Fluorine nitrate rNO 1.507 1.611 0.104
BrF5 bromine pentafluoride rFBr 1.689 1.813 0.124
ClF3 Chlorine trifluoride rFCl 1.597 1.730 0.133
ClF3 Chlorine trifluoride rFCl 1.697 1.805 0.108
ICl Iodine monochloride rClI 2.321 2.424 0.103
He2+ helium dimer cation rHeHe 1.081 1.247 0.166
S2Cl2 Disulfur dichloride rSCl 2.057 2.215 0.158
N2O3 Dinitrogen trioxide rNN 1.864 2.000 0.136
SCl2 Sulfur dichloride rSCl 2.013 2.115 0.102
LiK Lithium Potassium rLiK 3.270 3.372 0.102
GaP Gallium monophosphide rPGa 2.450 2.282 -0.168
Ne2 Neon dimer rNeNe 3.100 2.669 -0.431
Ne2+ Neon dimer cation rNeNe 1.765 1.948 0.183
ClOOCl Dichlorine dioxide rOCl 1.704 2.034 0.329
ClOOCl Dichlorine dioxide rOO 1.426 1.246 -0.180
Ar2 Argon dimer rArAr 3.758 5.777 2.019
BrNO Nitrosyl bromide rNBr 2.140 2.242 0.102
ClNO2 Nitryl chloride rNCl 1.840 2.028 0.188
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.641 0.102
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.174 0.143
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.314 0.274
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.104 -0.136
FSN Thiazyl fluoride rFS 1.643 1.767 0.124
AlP Aluminum monophosphide rAlP 2.220 2.103 -0.117
OPCl Phosphorus oxychloride rPCl 2.059 2.169 0.111
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.776 0.173
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.840 0.127
Al2 Aluminum diatomic rAlAl 2.701 2.528 -0.174
ClS2 Sulfur chloride rSCl 2.071 2.245 0.174
46 molecules.