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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 B97D3/STO-3G

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
CH2BrCl Methane, bromochloro- rCCl 1.755 1.867 0.112
ClCOClCO Oxalyl chloride rCCl 1.744 1.885 0.141
N2H4 Hydrazine rNN 1.446 1.576 0.130
CHFClBr fluorochlorobromomethane rCCl 1.745 1.925 0.180
CFCl chlorofluoromethylene rCCl 1.714 1.945 0.231
C2H2ClF 1-chloro-1-fluoroethylene rCCl 1.704 1.847 0.143
HNCS Isothiocyanic acid rCN 1.207 1.578 0.371
HNCS Isothiocyanic acid rCS 1.567 1.275 -0.291
CH3SO2NH2 methanesulfonamide rCN 1.207 2.070 0.863
OH- hydroxide anion rOH 0.964 1.127 0.163
HCl+ hydrogen chloride cation rHCl 1.315 1.439 0.124
KH Potassium hydride rKH 2.243 2.133 -0.109
ClF Chlorine monofluoride rFCl 1.628 1.762 0.134
He2+ helium dimer cation rHeHe 1.081 1.332 0.251
FNO2 Nitryl fluoride rNO 1.180 1.310 0.130
CaBr Calcium monobromide rCaBr 2.594 2.736 0.142
N2O Nitrous oxide rNN 1.128 1.236 0.108
NO+ nitric oxide cation rNO 1.066 1.214 0.148
NO Nitric oxide rNO 1.154 1.255 0.101
NCl nitrogen monochloride rNCl 1.611 1.812 0.201
C2H4O4 Formic acid dimer rCO 1.217 1.329 0.112
FSN Thiazyl fluoride rFS 1.643 1.799 0.156
FSN Thiazyl fluoride rNS 1.448 1.591 0.143
CaS Calcium sulfide rSCa 2.318 2.482 0.165
OPCl Phosphorus oxychloride rPCl 2.059 2.239 0.180
GeH2 germylene rGeH 1.588 1.455 -0.133
S2N2 Disulfur dinitride rNS 1.642 1.798 0.156
H2COO dioxymethyl rCO 1.272 1.374 0.102
CaC Calcium monocarbide rCCa 2.302 2.506 0.205
29 molecules.