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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=FULLultrafine/6-31G

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
CH2BrCl Methane, bromochloro- rCCl 1.755 1.858 0.103
ClCOClCO Oxalyl chloride rCCl 1.744 1.848 0.104
CHFClBr fluorochlorobromomethane rCCl 1.745 1.848 0.103
CFCl chlorofluoromethylene rCCl 1.714 1.890 0.176
HNCS Isothiocyanic acid rCN 1.207 1.639 0.433
HNCS Isothiocyanic acid rCS 1.567 1.203 -0.363
CH3SO2NH2 methanesulfonamide rCN 1.207 1.821 0.614
CBr Carbon monobromide rCBr 1.821 1.947 0.127
SiH2Cl2 dichlorosilane rSiCl 2.033 2.182 0.149
AsCl3 Arsenous trichloride rClAs 2.166 2.306 0.140
ClF Chlorine monofluoride rFCl 1.628 1.775 0.147
ClF3 Chlorine trifluoride rFCl 1.597 1.793 0.197
ClF3 Chlorine trifluoride rFCl 1.697 1.889 0.192
CaBr Calcium monobromide rCaBr 2.594 2.819 0.226
SiF+ silicon monofluoride cation rFSi 1.527 1.653 0.127
SiF silicon monofluoride rSiF 1.604 1.718 0.114
GaP Gallium monophosphide rPGa 2.450 2.307 -0.143
NCl nitrogen monochloride rNCl 1.611 1.799 0.188
ClOOCl Dichlorine dioxide rOCl 1.704 1.927 0.223
Ar2 Argon dimer rArAr 3.758 4.223 0.465
H2S2 Disulfane rSS 2.056 2.266 0.210
SiH3Br bromosilane rSiBr 2.210 2.316 0.106
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.752 0.213
SOF4 Sulfur tetrafluoride oxide rSO 1.409 1.585 0.176
SOF4 Sulfur tetrafluoride oxide rFS 1.596 1.766 0.170
PO Phosphorus monoxide rPO 1.476 1.654 0.179
SiBr Silicon monobromide rSiBr 2.209 2.360 0.151
SiF3 Silicon trifluoride radical rFSi 1.565 1.683 0.118
SCl sulfur monochloride rSCl 1.975 2.194 0.219
FSN Thiazyl fluoride rFS 1.643 1.866 0.223
FSN Thiazyl fluoride rNS 1.448 1.551 0.103
CaS Calcium sulfide rSCa 2.318 2.636 0.318
OPCl Phosphorus oxychloride rPCl 2.059 2.295 0.237
OPCl Phosphorus oxychloride rPO 1.462 1.592 0.130
S2N2 Disulfur dinitride rNS 1.642 1.864 0.222
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.991 0.388
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.970 0.257
ClOF3 Chlorine trifluoride oxide rOCl 1.405 1.632 0.227
CaC Calcium monocarbide rCCa 2.302 2.494 0.192
39 molecules.