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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 MP4/aug-cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.535 0.444
Be2 Beryllium diatomic rBeBe 2.460 2.017 -0.443
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.093 -0.429
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.091 -0.405
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.500 0.389
NH3NH3 Ammonia Dimer rCC 1.394 1.015 -0.379
NH3NH3 Ammonia Dimer rCC 1.389 1.017 -0.372
GaP Gallium monophosphide rPGa 2.450 2.079 -0.371
GaP Gallium monophosphide rPGa 2.450 2.079 -0.371
GaP Gallium monophosphide rPGa 2.450 2.079 -0.371
GaP Gallium monophosphide rPGa 2.450 2.079 -0.371
C3H3NO Oxazole rCH 1.075 1.398 0.323
AlP Aluminum monophosphide rAlP 2.400 2.088 -0.312
AlP Aluminum monophosphide rAlP 2.400 2.088 -0.312
AlP Aluminum monophosphide rAlP 2.400 2.088 -0.312
GaP Gallium monophosphide rPGa 2.450 2.222 -0.228
GaP Gallium monophosphide rPGa 2.450 2.222 -0.228
GaP Gallium monophosphide rPGa 2.450 2.222 -0.228
GaP Gallium monophosphide rPGa 2.450 2.222 -0.228
AlP Aluminum monophosphide rAlP 2.400 2.225 -0.175
AlP Aluminum monophosphide rAlP 2.400 2.225 -0.175
AlP Aluminum monophosphide rAlP 2.400 2.225 -0.175
AlP Aluminum monophosphide rAlP 2.260 2.088 -0.172
AlP Aluminum monophosphide rAlP 2.260 2.088 -0.172
AlP Aluminum monophosphide rAlP 2.260 2.088 -0.172
GaP Gallium monophosphide rPGa 2.250 2.079 -0.171
GaP Gallium monophosphide rPGa 2.250 2.079 -0.171
GaP Gallium monophosphide rPGa 2.250 2.079 -0.171
GaP Gallium monophosphide rPGa 2.250 2.079 -0.171
GaP Gallium monophosphide rPGa 2.240 2.079 -0.161
GaP Gallium monophosphide rPGa 2.240 2.079 -0.161
GaP Gallium monophosphide rPGa 2.240 2.079 -0.161
GaP Gallium monophosphide rPGa 2.240 2.079 -0.161
AlP Aluminum monophosphide rAlP 2.220 2.088 -0.132
AlP Aluminum monophosphide rAlP 2.220 2.088 -0.132
AlP Aluminum monophosphide rAlP 2.220 2.088 -0.132
GaP Gallium monophosphide rPGa 2.110 2.222 0.112
GaP Gallium monophosphide rPGa 2.110 2.222 0.112
GaP Gallium monophosphide rPGa 2.110 2.222 0.112
GaP Gallium monophosphide rPGa 2.110 2.222 0.112
Be2 Beryllium diatomic rBeBe 2.460 2.567 0.107
ScO Scandium monoxide rOSc 1.668 1.767 0.098
Na2 Sodium diatomic rNaNa 3.079 3.175 0.096
C3H3NO Oxazole rCN 1.395 1.300 -0.095
VO Vanadium monoxide rVO 1.589 1.499 -0.090
C2 Carbon diatomic rCC 1.243 1.325 0.083
FNO2 Nitryl fluoride rNF 1.467 1.549 0.082
NaF sodium fluoride rNaF 1.926 2.006 0.080
CHCCH2CH3 1-Butyne rCC 1.457 1.535 0.078
ScF Scandium monofluoride rFSc 1.788 1.861 0.073
Mg2 Magnesium diatomic rMgMg 3.891 3.961 0.071
AsN Arsenic mononitride rNAs 1.618 1.688 0.070
GaCl3 Gallium trichloride rClGa 2.180 2.113 -0.067
BeO beryllium oxide rBeO 1.331 1.397 0.066
B2 Boron diatomic rBB 1.590 1.527 -0.063
BeCl2 Beryllium chloride rBeCl 1.750 1.808 0.058
NaCl Sodium Chloride rNaCl 2.361 2.413 0.052
CH3CHNOH Acetaldoxime rCC 1.550 1.498 -0.052
58 molecules.