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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 QCISD(T)=FULL/aug-cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
CH3CH2SH ethanethiol rCH 1.095 1.848 0.753
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.544 0.453
CH3CH2SH ethanethiol rCH 1.089 1.533 0.444
CH3CH2SH ethanethiol rCH 1.092 1.533 0.441
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.101 -0.439
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.104 -0.418
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.426 0.339
C3H3NO Oxazole rCH 1.075 1.409 0.334
CH3CH2SH ethanethiol rCC 1.528 1.848 0.320
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.535 0.310
GaP Gallium monophosphide rPGa 2.450 2.141 -0.309
GaP Gallium monophosphide rPGa 2.450 2.141 -0.309
GaP Gallium monophosphide rPGa 2.450 2.141 -0.309
GaP Gallium monophosphide rPGa 2.450 2.141 -0.309
CH3CH2SH ethanethiol rCS 1.820 1.533 -0.287
AlP Aluminum monophosphide rAlP 2.400 2.146 -0.254
AlP Aluminum monophosphide rAlP 2.400 2.146 -0.254
AlP Aluminum monophosphide rAlP 2.400 2.146 -0.254
Ar2 Argon dimer rArAr 3.758 3.969 0.211
ClF3 Chlorine trifluoride rFCl 1.597 1.788 0.191
ClF3 Chlorine trifluoride rFCl 1.597 1.788 0.191
GaP Gallium monophosphide rPGa 2.110 2.283 0.173
GaP Gallium monophosphide rPGa 2.110 2.283 0.173
GaP Gallium monophosphide rPGa 2.110 2.283 0.173
GaP Gallium monophosphide rPGa 2.110 2.283 0.173
GaP Gallium monophosphide rPGa 2.450 2.283 -0.167
GaP Gallium monophosphide rPGa 2.450 2.283 -0.167
GaP Gallium monophosphide rPGa 2.450 2.283 -0.167
GaP Gallium monophosphide rPGa 2.450 2.283 -0.167
AlP Aluminum monophosphide rAlP 2.400 2.273 -0.127
AlP Aluminum monophosphide rAlP 2.400 2.273 -0.127
AlP Aluminum monophosphide rAlP 2.400 2.273 -0.127
AlP Aluminum monophosphide rAlP 2.260 2.146 -0.114
AlP Aluminum monophosphide rAlP 2.260 2.146 -0.114
AlP Aluminum monophosphide rAlP 2.260 2.146 -0.114
GaP Gallium monophosphide rPGa 2.250 2.141 -0.109
GaP Gallium monophosphide rPGa 2.250 2.141 -0.109
GaP Gallium monophosphide rPGa 2.250 2.141 -0.109
GaP Gallium monophosphide rPGa 2.250 2.141 -0.109
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.707 0.104
C2 Carbon diatomic rCC 1.243 1.342 0.099
GaP Gallium monophosphide rPGa 2.240 2.141 -0.099
GaP Gallium monophosphide rPGa 2.240 2.141 -0.099
GaP Gallium monophosphide rPGa 2.240 2.141 -0.099
GaP Gallium monophosphide rPGa 2.240 2.141 -0.099
ClF3 Chlorine trifluoride rFCl 1.697 1.788 0.091
ClF3 Chlorine trifluoride rFCl 1.697 1.788 0.091
C3H3NO Oxazole rCN 1.395 1.307 -0.088
CHCCH2CH3 1-Butyne rCC 1.457 1.544 0.087
Cl2 Chlorine diatomic rClCl 1.988 2.063 0.075
AlP Aluminum monophosphide rAlP 2.220 2.146 -0.074
AlP Aluminum monophosphide rAlP 2.220 2.146 -0.074
AlP Aluminum monophosphide rAlP 2.220 2.146 -0.074
B2 Boron diatomic rBB 1.590 1.663 0.073
SCl sulfur monochloride rSCl 1.975 2.047 0.072
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.783 0.070
SiF silicon monofluoride rSiF 1.604 1.672 0.068
ClOF3 Chlorine trifluoride oxide rOCl 1.405 1.471 0.066
SiF3 Silicon trifluoride radical rFSi 1.565 1.631 0.066
SiF+ silicon monofluoride cation rFSi 1.527 1.591 0.064
H2S2 Disulfane rSS 2.056 2.121 0.064
ClF3 Chlorine trifluoride rFCl 1.697 1.760 0.064
ClF3 Chlorine trifluoride rFCl 1.697 1.760 0.064
SF Monosulfur monofluoride rSF 1.599 1.662 0.062
ClF3 Chlorine trifluoride rFCl 1.597 1.659 0.062
ClF3 Chlorine trifluoride rFCl 1.597 1.659 0.062
GaAs Gallium arsenide rGaAs 2.530 2.592 0.062
AlC Aluminum carbide rCAl 1.955 2.013 0.058
SiH2Cl2 dichlorosilane rSiCl 2.033 2.087 0.054
NaS Sodium sulfide rNaS 2.489 2.543 0.054
AlP Aluminum monophosphide rAlP 2.220 2.273 0.053
AlP Aluminum monophosphide rAlP 2.220 2.273 0.053
AlP Aluminum monophosphide rAlP 2.220 2.273 0.053
PS phosphorus sulfide rPS 1.900 1.952 0.052
NaCl Sodium Chloride rNaCl 2.361 2.411 0.051
HCNO fulminic acid rHC 1.027 1.077 0.050
76 molecules.