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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 B2PLYP/3-21G

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.020 -0.374
NH3NH3 Ammonia Dimer rCC 1.389 1.022 -0.367
CH2BrCl Methane, bromochloro- rCCl 1.755 1.888 0.133
ClCOClCO Oxalyl chloride rCCl 1.744 1.889 0.145
CH2BrF Methane, bromofluoro- rCBr 1.915 2.020 0.105
CH2ClCHCHCH3 2-Butene, 1-chloro- rCCl 1.807 1.910 0.103
CHFClBr fluorochlorobromomethane rCCl 1.745 1.900 0.155
GaAs Gallium arsenide rGaAs 2.530 2.648 0.118
CFCl chlorofluoromethylene rCCl 1.714 1.967 0.253
C2H2ClF 1-chloro-1-fluoroethylene rCCl 1.704 1.835 0.131
HNCS Isothiocyanic acid rCN 1.207 1.642 0.436
HNCS Isothiocyanic acid rCS 1.567 1.186 -0.381
CH3SO2NH2 methanesulfonamide rCN 1.207 1.804 0.597
CBr Carbon monobromide rCBr 1.821 1.960 0.139
SiH2Cl2 dichlorosilane rSiCl 2.033 2.174 0.141
KH Potassium hydride rKH 2.243 2.343 0.101
O2+ diatomic oxygen cation rOO 1.116 1.286 0.170
O2 Oxygen diatomic rOO 1.208 1.332 0.125
Cl2 Chlorine diatomic rClCl 1.988 2.240 0.252
AsCl3 Arsenous trichloride rClAs 2.166 2.313 0.147
SiBr4 Silicon tetrabromide rSiBr 2.183 2.312 0.129
ClF Chlorine monofluoride rFCl 1.628 1.753 0.125
ClF3 Chlorine trifluoride rFCl 1.597 1.773 0.177
ClF3 Chlorine trifluoride rFCl 1.697 1.854 0.157
He2+ helium dimer cation rHeHe 1.081 1.195 0.114
CaBr Calcium monobromide rCaBr 2.594 2.852 0.258
O3 Ozone rOO 1.278 1.410 0.132
GaP Gallium monophosphide rPGa 2.450 2.328 -0.122
P2 Phosphorus diatomic rPP 1.893 2.009 0.116
NCl nitrogen monochloride rNCl 1.611 1.823 0.212
ClOOCl Dichlorine dioxide rOCl 1.704 1.882 0.178
H2S2 Disulfane rSS 2.056 2.301 0.244
SiH3Br bromosilane rSiBr 2.210 2.351 0.141
AlCl Aluminum monochloride rAlCl 2.130 2.276 0.146
SOF4 Sulfur tetrafluoride oxide rSO 1.409 1.546 0.137
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.670 0.131
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.362 0.331
SF5Cl sulfur chloropentafluoride rFS 1.576 1.678 0.102
SO Sulfur monoxide rSO 1.481 1.641 0.160
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.387 0.347
Be2 Beryllium diatomic rBeBe 2.460 3.163 0.703
SiBr Silicon monobromide rSiBr 2.209 2.392 0.183
SCl sulfur monochloride rSCl 1.975 2.228 0.253
BrO Bromine monoxide rOBr 1.718 1.845 0.127
SF Monosulfur monofluoride rSF 1.599 1.702 0.103
FSN Thiazyl fluoride rFS 1.643 1.786 0.143
FSN Thiazyl fluoride rNS 1.448 1.550 0.102
CaS Calcium sulfide rSCa 2.318 2.628 0.310
OPCl Phosphorus oxychloride rPCl 2.059 2.346 0.287
OPCl Phosphorus oxychloride rPO 1.462 1.565 0.103
S2N2 Disulfur dinitride rNS 1.642 1.861 0.219
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.909 0.306
ClOF3 Chlorine trifluoride oxide rOCl 1.405 1.616 0.211
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.908 0.195
CaC Calcium monocarbide rCCa 2.302 2.484 0.183
ZnCN Zinc monocyanide rCZn 1.950 1.845 -0.104
56 molecules.