return to home page Computational Chemistry Comparison and Benchmark DataBase Release 18 (October 2016) 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 MP2=FULL/aug-cc-pVQZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Na2 Sodium diatomic rNaNa 3.079 2.237 -0.842
Be2 Beryllium diatomic rBeBe 2.460 1.995 -0.465
GaP Gallium monophosphide rPGa 2.450 2.015 -0.435
GaP Gallium monophosphide rPGa 2.450 2.015 -0.435
GaP Gallium monophosphide rPGa 2.450 2.015 -0.435
GaP Gallium monophosphide rPGa 2.450 2.015 -0.435
NH3NH3 Ammonia Dimer rCC 1.394 0.999 -0.395
NH3NH3 Ammonia Dimer rCC 1.394 1.008 -0.386
NH3NH3 Ammonia Dimer rCC 1.389 1.005 -0.384
AlP Aluminum monophosphide rAlP 2.400 2.019 -0.381
AlP Aluminum monophosphide rAlP 2.400 2.019 -0.381
AlP Aluminum monophosphide rAlP 2.400 2.019 -0.381
NH3NH3 Ammonia Dimer rCC 1.389 1.010 -0.379
NaH sodium hydride rNaH 1.887 1.567 -0.319
GaP Gallium monophosphide rPGa 2.110 2.405 0.295
GaP Gallium monophosphide rPGa 2.110 2.405 0.295
GaP Gallium monophosphide rPGa 2.110 2.405 0.295
GaP Gallium monophosphide rPGa 2.110 2.405 0.295
Mg2 Magnesium diatomic rMgMg 3.891 4.167 0.277
AlP Aluminum monophosphide rAlP 2.400 2.154 -0.246
AlP Aluminum monophosphide rAlP 2.400 2.154 -0.246
AlP Aluminum monophosphide rAlP 2.400 2.154 -0.246
AlP Aluminum monophosphide rAlP 2.260 2.019 -0.241
AlP Aluminum monophosphide rAlP 2.260 2.019 -0.241
AlP Aluminum monophosphide rAlP 2.260 2.019 -0.241
GaP Gallium monophosphide rPGa 2.250 2.015 -0.235
GaP Gallium monophosphide rPGa 2.250 2.015 -0.235
GaP Gallium monophosphide rPGa 2.250 2.015 -0.235
GaP Gallium monophosphide rPGa 2.250 2.015 -0.235
GaP Gallium monophosphide rPGa 2.240 2.015 -0.225
GaP Gallium monophosphide rPGa 2.240 2.015 -0.225
GaP Gallium monophosphide rPGa 2.240 2.015 -0.225
GaP Gallium monophosphide rPGa 2.240 2.015 -0.225
B2 Boron diatomic rBB 1.590 1.369 -0.221
AlP Aluminum monophosphide rAlP 2.220 2.019 -0.201
AlP Aluminum monophosphide rAlP 2.220 2.019 -0.201
AlP Aluminum monophosphide rAlP 2.220 2.019 -0.201
NaF sodium fluoride rNaF 1.926 1.743 -0.183
GaP Gallium monophosphide rPGa 2.240 2.405 0.165
GaP Gallium monophosphide rPGa 2.240 2.405 0.165
GaP Gallium monophosphide rPGa 2.240 2.405 0.165
GaP Gallium monophosphide rPGa 2.240 2.405 0.165
GaP Gallium monophosphide rPGa 2.250 2.405 0.155
GaP Gallium monophosphide rPGa 2.250 2.405 0.155
GaP Gallium monophosphide rPGa 2.250 2.405 0.155
GaP Gallium monophosphide rPGa 2.250 2.405 0.155
CH3CH2O Ethoxy radical rCC 1.521 1.372 -0.149
Be2 Beryllium diatomic rBeBe 2.460 2.609 0.149
FO Oxygen monofluoride rFO 1.354 1.499 0.145
GaCl3 Gallium trichloride rClGa 2.180 2.071 -0.109
AlP Aluminum monophosphide rAlP 2.260 2.154 -0.106
AlP Aluminum monophosphide rAlP 2.260 2.154 -0.106
AlP Aluminum monophosphide rAlP 2.260 2.154 -0.106
VO Vanadium monoxide rVO 1.589 1.489 -0.101
GaP Gallium monophosphide rPGa 2.110 2.015 -0.095
GaP Gallium monophosphide rPGa 2.110 2.015 -0.095
GaP Gallium monophosphide rPGa 2.110 2.015 -0.095
GaP Gallium monophosphide rPGa 2.110 2.015 -0.095
GaO Gallium monoxide rOGa 1.743 1.648 -0.095
SiP Silicon monophosphide rSiP 2.078 1.985 -0.092
B2 Boron diatomic rBB 1.590 1.509 -0.081
B2 Boron diatomic rBB 1.590 1.510 -0.080
Ne2 Neon dimer rNeNe 3.100 3.174 0.074
GaH Gallium monohydride rHGa 1.663 1.589 -0.074
NaCl Sodium Chloride rNaCl 2.361 2.290 -0.071
C2 Carbon diatomic rCC 1.243 1.309 0.066
C2 Carbon diatomic rCC 1.243 1.309 0.066
AlP Aluminum monophosphide rAlP 2.220 2.154 -0.066
AlP Aluminum monophosphide rAlP 2.220 2.154 -0.066
AlP Aluminum monophosphide rAlP 2.220 2.154 -0.066
NaS Sodium sulfide rNaS 2.489 2.425 -0.064
C3H5 Allyl radical rCC 1.428 1.367 -0.061
GeH germylidene rHGe 1.588 1.529 -0.059
SiC silicon monocarbide rCSi 1.722 1.663 -0.059
ScH Scandium monohydride rHSc 1.775 1.718 -0.057
Ne2+ Neon dimer cation rNeNe 1.765 1.709 -0.056
AsH Arsenic monohydride rHAs 1.535 1.480 -0.055
SiH2 silicon dihydride rSiH 1.514 1.459 -0.055
AlH+ aluminum monohydride cation rHAl 1.602 1.547 -0.055
BH Boron monohydride rBH 1.232 1.179 -0.054
AsH Arsenic monohydride rHAs 1.535 1.481 -0.053
SiC silicon monocarbide rCSi 1.722 1.670 -0.052
SiC silicon monocarbide rCSi 1.722 1.670 -0.052
CN Cyano radical rCN 1.172 1.121 -0.050
84 molecules.