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 MP3=FULL/3-21G

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
CH2BrCl Methane, bromochloro- rCCl 1.755 1.895 0.140
ClCOClCO Oxalyl chloride rCCl 1.744 1.879 0.135
CH2BrF Methane, bromofluoro- rCBr 1.915 2.019 0.104
CHFClBr fluorochlorobromomethane rCCl 1.745 1.899 0.154
CFCl chlorofluoromethylene rCCl 1.714 1.969 0.255
C2H2ClF 1-chloro-1-fluoroethylene rCCl 1.704 1.840 0.136
CH3SO2NH2 methanesulfonamide rCN 1.207 1.765 0.558
CBr Carbon monobromide rCBr 1.821 1.975 0.154
SiH2Cl2 dichlorosilane rSiCl 2.033 2.188 0.155
KH Potassium hydride rKH 2.243 2.394 0.151
AsCl3 Arsenous trichloride rClAs 2.166 2.328 0.163
SiBr4 Silicon tetrabromide rSiBr 2.183 2.326 0.143
ClF Chlorine monofluoride rFCl 1.628 1.759 0.131
ClF3 Chlorine trifluoride rFCl 1.597 1.784 0.187
ClF3 Chlorine trifluoride rFCl 1.697 1.848 0.151
CaBr Calcium monobromide rCaBr 2.594 2.866 0.273
NCl nitrogen monochloride rNCl 1.611 1.794 0.184
ClOOCl Dichlorine dioxide rOCl 1.704 1.857 0.153
Ar2 Argon dimer rArAr 3.758 4.087 0.329
H2S2 Disulfane rSS 2.056 2.325 0.269
SiH3Br bromosilane rSiBr 2.210 2.368 0.158
SOF4 Sulfur tetrafluoride oxide rSO 1.409 1.541 0.132
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.650 0.111
CrH Chromium hydride rHCr 1.655 1.773 0.118
SiBr Silicon monobromide rSiBr 2.209 2.408 0.199
SCl sulfur monochloride rSCl 1.975 2.190 0.215
TiCl Titanium Monochloride rClTi 2.265 2.393 0.129
CaS Calcium sulfide rSCa 2.318 2.699 0.381
OPCl Phosphorus oxychloride rPCl 2.059 2.326 0.267
S2N2 Disulfur dinitride rNS 1.642 1.799 0.158
ClOF3 Chlorine trifluoride oxide rOCl 1.405 1.622 0.217
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.803 0.200
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.852 0.139
CaC Calcium monocarbide rCCa 2.302 2.478 0.177
34 molecules.