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 B2PLYP=FULLultrafine/3-21G

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
CH2BrCl Methane, bromochloro- rCCl 1.755 1.889 0.134
ClCOClCO Oxalyl chloride rCCl 1.744 1.889 0.145
CH2BrF Methane, bromofluoro- rCBr 1.915 2.020 0.105
CHFClBr fluorochlorobromomethane rCCl 1.745 1.900 0.155
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 1.959 0.139
SiH2Cl2 dichlorosilane rSiCl 2.033 2.174 0.141
AsCl3 Arsenous trichloride rClAs 2.166 2.313 0.148
SiBr4 Silicon tetrabromide rSiBr 2.183 2.312 0.129
ClF Chlorine monofluoride rFCl 1.628 1.754 0.125
ClF3 Chlorine trifluoride rFCl 1.597 1.773 0.177
ClF3 Chlorine trifluoride rFCl 1.697 1.854 0.158
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
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
SOF4 Sulfur tetrafluoride oxide rSO 1.409 1.546 0.137
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.670 0.131
PO Phosphorus monoxide rPO 1.476 1.580 0.104
SiBr Silicon monobromide rSiBr 2.209 2.391 0.182
SCl sulfur monochloride rSCl 1.975 2.228 0.253
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 2.627 0.310
OPCl Phosphorus oxychloride rPCl 2.059 2.346 0.288
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 1.910 0.307
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 2.485 0.183
ZnCN Zinc monocyanide rCZn 1.950 1.843 -0.107
40 molecules.