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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 G4

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Mg2 Magnesium diatomic rMgMg 3.891 2.683 -1.208
Fe(CO)5 Iron pentacarbonyl rCFe 1.824 2.803 0.979
H2ONH3 Water Ammonia Dimer rNH 2.983 2.066 -0.917
CH3CH2SH ethanethiol rCH 1.095 1.839 0.744
CH3CH2SH ethanethiol rCH 1.095 1.837 0.742
ONNO NO dimer rNN 2.236 1.588 -0.648
C3H6O 2-Propen-1-ol rOH 0.960 1.501 0.541
Be2 Beryllium diatomic rBeBe 2.460 1.939 -0.521
Ne2 Neon dimer rNeNe 3.100 2.639 -0.461
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.540 0.449
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.093 -0.447
CH3CH2SH ethanethiol rCH 1.089 1.529 0.440
C4H6O2 2,3-Butanedione rCH 1.114 1.552 0.438
C4H6O2 2,3-Butanedione rCH 1.114 1.552 0.438
C4H6O2 2,3-Butanedione rCH 1.114 1.552 0.438
CH3CH2SH ethanethiol rCH 1.092 1.529 0.437
CH3CH2SH ethanethiol rCH 1.089 1.525 0.436
CH3CH2SH ethanethiol rCH 1.092 1.525 0.433
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.094 -0.428
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.535 0.422
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.531 0.418
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.093 -0.403
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.501 0.390
NH3NH3 Ammonia Dimer rCC 1.394 1.014 -0.380
NH3NH3 Ammonia Dimer rCC 1.394 1.015 -0.379
NH3NH3 Ammonia Dimer rCC 1.389 1.016 -0.373
NH3NH3 Ammonia Dimer rCC 1.389 1.019 -0.370
GaP Gallium monophosphide rPGa 2.450 2.107 -0.343
GaP Gallium monophosphide rPGa 2.450 2.107 -0.343
GaP Gallium monophosphide rPGa 2.450 2.107 -0.343
GaP Gallium monophosphide rPGa 2.450 2.107 -0.343
Al2 Aluminum diatomic rAlAl 2.701 3.031 0.330
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.403 0.316
C3H3NO Oxazole rCH 1.075 1.390 0.315
CH3CH2SH ethanethiol rCC 1.528 1.839 0.311
CH3CH2SH ethanethiol rCC 1.528 1.837 0.309
AlP Aluminum monophosphide rAlP 2.400 2.094 -0.306
AlP Aluminum monophosphide rAlP 2.400 2.094 -0.306
AlP Aluminum monophosphide rAlP 2.400 2.094 -0.306
C4H8O2 1,3-Dioxane rCH 1.095 1.399 0.304
CH3CH2SH ethanethiol rCS 1.820 1.525 -0.295
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.519 0.294
CH3CH2SH ethanethiol rCS 1.820 1.529 -0.291
C4H8O2 Ethyl acetate rCO 1.203 1.489 0.286
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.524 -0.272
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.525 -0.271
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.291 0.251
N2O3 Dinitrogen trioxide rNN 1.864 1.672 -0.192
GaP Gallium monophosphide rPGa 2.450 2.261 -0.189
GaP Gallium monophosphide rPGa 2.450 2.261 -0.189
GaP Gallium monophosphide rPGa 2.450 2.261 -0.189
GaP Gallium monophosphide rPGa 2.450 2.261 -0.189
Si2 Silicon diatomic rSiSi 2.246 2.060 -0.186
Al2 Aluminum diatomic rAlAl 2.701 2.517 -0.184
AlP Aluminum monophosphide rAlP 2.400 2.229 -0.171
AlP Aluminum monophosphide rAlP 2.400 2.229 -0.171
AlP Aluminum monophosphide rAlP 2.400 2.229 -0.171
AlP Aluminum monophosphide rAlP 2.260 2.094 -0.166
AlP Aluminum monophosphide rAlP 2.260 2.094 -0.166
AlP Aluminum monophosphide rAlP 2.260 2.094 -0.166
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.088 -0.152
GaP Gallium monophosphide rPGa 2.110 2.261 0.151
GaP Gallium monophosphide rPGa 2.110 2.261 0.151
GaP Gallium monophosphide rPGa 2.110 2.261 0.151
GaP Gallium monophosphide rPGa 2.110 2.261 0.151
GaP Gallium monophosphide rPGa 2.250 2.107 -0.143
GaP Gallium monophosphide rPGa 2.250 2.107 -0.143
GaP Gallium monophosphide rPGa 2.250 2.107 -0.143
GaP Gallium monophosphide rPGa 2.250 2.107 -0.143
CH3CH2O Ethoxy radical rCC 1.521 1.380 -0.141
LiK Lithium Potassium rLiK 3.270 3.409 0.139
GaP Gallium monophosphide rPGa 2.240 2.107 -0.133
GaP Gallium monophosphide rPGa 2.240 2.107 -0.133
GaP Gallium monophosphide rPGa 2.240 2.107 -0.133
GaP Gallium monophosphide rPGa 2.240 2.107 -0.133
AlP Aluminum monophosphide rAlP 2.220 2.094 -0.126
AlP Aluminum monophosphide rAlP 2.220 2.094 -0.126
AlP Aluminum monophosphide rAlP 2.220 2.094 -0.126
ClF3 Chlorine trifluoride rFCl 1.597 1.722 0.126
ClF3 Chlorine trifluoride rFCl 1.597 1.722 0.126
C5H8O Cyclopentanone rCH 1.095 1.202 0.107
AlN Aluminum nitride rNAl 1.786 1.682 -0.105
P2+ phosphorus dimer cation rPP 1.986 1.882 -0.104
C3H3NO Oxazole rCN 1.395 1.292 -0.103
N2O4 Dinitrogen tetroxide rNN 1.782 1.679 -0.103
SiP Silicon monophosphide rSiP 2.078 1.981 -0.096
C12H8 biphenylene rCC 1.524 1.434 -0.090
B2 Boron diatomic rBB 1.590 1.500 -0.090
NO3 Nitrogen trioxide rNO 1.238 1.327 0.089
NO3 Nitrogen trioxide rNO 1.238 1.327 0.089
SiC silicon monocarbide rCSi 1.722 1.639 -0.083
FNO Nitrosyl fluoride rNF 1.512 1.430 -0.082
B2 Boron diatomic rBB 1.590 1.508 -0.082
CHCCH2CH3 1-Butyne rCC 1.457 1.539 0.082
Li2 Lithium diatomic rLiLi 2.673 2.752 0.079
CO Carbon monoxide rCO 1.128 1.206 0.078
BC boron monocarbide rBC 1.491 1.420 -0.072
FNO2 Nitryl fluoride rNF 1.467 1.396 -0.071
FNO3 Fluorine nitrate rNO 1.507 1.438 -0.069
He2+ helium dimer cation rHeHe 1.081 1.149 0.068
S2Cl2 Disulfur dichloride rSS 1.931 1.998 0.067
C2 Carbon diatomic rCC 1.243 1.308 0.066
C2 Carbon diatomic rCC 1.243 1.308 0.065
C12H8 biphenylene rCC 1.432 1.497 0.065
BN boron nitride rBN 1.325 1.265 -0.060
GaCl3 Gallium trichloride rClGa 2.180 2.122 -0.058
HNO2 Nitrous acid rNO 1.442 1.385 -0.057
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.524 -0.056
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.658 0.055
NaLi lithium sodium rLiNa 2.889 2.944 0.055
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.346 -0.054
Na2 Sodium diatomic rNaNa 3.079 3.132 0.054
BHCl2 Borane, dichloro- rBH 1.130 1.183 0.053
CH3CHNOH Acetaldoxime rCC 1.550 1.497 -0.053
BeCl2 Beryllium chloride rBeCl 1.750 1.802 0.052
115 molecules.