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 HF/6-31G(2df,p)

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.296 -107.204
Be2 Beryllium diatomic rBeBe 2.460 4.513 2.053
Mg2 Magnesium diatomic rMgMg 3.891 2.518 -1.373
Mg2 Magnesium diatomic rMgMg 3.891 2.518 -1.373
CH3CH2SH ethanethiol rCH 1.095 1.824 0.729
ONNO NO dimer rNN 2.236 1.509 -0.727
CH3CH2SH ethanethiol rCH 1.095 1.821 0.726
Be2 Beryllium diatomic rBeBe 2.460 1.804 -0.656
Ar2 Argon dimer rArAr 3.758 4.404 0.646
C3H6O 2-Propen-1-ol rOH 0.960 1.499 0.539
Ne2 Neon dimer rNeNe 3.100 2.635 -0.465
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.083 -0.457
Al2 Aluminum diatomic rAlAl 2.701 2.257 -0.444
Al2 Aluminum diatomic rAlAl 2.701 2.257 -0.444
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.534 0.443
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.085 -0.437
CH3CH2SH ethanethiol rCH 1.089 1.525 0.436
CH3CH2SH ethanethiol rCH 1.089 1.523 0.434
CH3CH2SH ethanethiol rCH 1.092 1.525 0.433
CH3CH2SH ethanethiol rCH 1.092 1.523 0.431
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.519 0.427
C4H6O2 2,3-Butanedione rCH 1.114 1.541 0.427
Be2 Beryllium diatomic rBeBe 2.460 2.043 -0.417
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.529 0.416
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.082 -0.414
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.526 0.413
NH3NH3 Ammonia Dimer rCC 1.394 0.989 -0.405
NH3NH3 Ammonia Dimer rCC 1.389 0.995 -0.394
NH3NH3 Ammonia Dimer rCC 1.394 1.001 -0.393
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.501 0.390
NH3NH3 Ammonia Dimer rCC 1.389 1.001 -0.388
GaP Gallium monophosphide rPGa 2.450 2.123 -0.327
GaP Gallium monophosphide rPGa 2.450 2.123 -0.327
GaP Gallium monophosphide rPGa 2.450 2.123 -0.327
GaP Gallium monophosphide rPGa 2.450 2.123 -0.327
C3H3NO Oxazole rCH 1.075 1.384 0.309
C4H8O2 Ethyl acetate rCO 1.203 1.505 0.302
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.388 0.301
Al2 Aluminum diatomic rAlAl 2.701 2.999 0.298
CH3CH2SH ethanethiol rCS 1.820 1.523 -0.297
CH3CH2SH ethanethiol rCC 1.528 1.824 0.296
K2 Potassium dimer rKK 3.905 4.201 0.296
CH3CH2SH ethanethiol rCS 1.820 1.525 -0.295
CH3CH2SH ethanethiol rCC 1.528 1.821 0.293
AlP Aluminum monophosphide rAlP 2.400 2.107 -0.293
AlP Aluminum monophosphide rAlP 2.400 2.107 -0.293
AlP Aluminum monophosphide rAlP 2.400 2.107 -0.293
C4H8O2 1,3-Dioxane rCH 1.095 1.381 0.286
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.509 0.284
N2O3 Dinitrogen trioxide rNN 1.864 1.582 -0.282
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.520 -0.276
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.521 -0.275
B2 Boron diatomic rBB 1.590 1.338 -0.252
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.283 0.243
LiK Lithium Potassium rLiK 3.270 3.500 0.230
N2O4 Dinitrogen tetroxide rNN 1.782 1.579 -0.203
Si2 Silicon diatomic rSiSi 2.246 2.057 -0.189
GaP Gallium monophosphide rPGa 2.450 2.272 -0.178
GaP Gallium monophosphide rPGa 2.450 2.272 -0.178
GaP Gallium monophosphide rPGa 2.450 2.272 -0.178
GaP Gallium monophosphide rPGa 2.450 2.272 -0.178
GaP Gallium monophosphide rPGa 2.110 2.272 0.162
GaP Gallium monophosphide rPGa 2.110 2.272 0.162
GaP Gallium monophosphide rPGa 2.110 2.272 0.162
GaP Gallium monophosphide rPGa 2.110 2.272 0.162
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.080 -0.160
AlP Aluminum monophosphide rAlP 2.260 2.107 -0.153
AlP Aluminum monophosphide rAlP 2.260 2.107 -0.153
AlP Aluminum monophosphide rAlP 2.260 2.107 -0.153
AlP Aluminum monophosphide rAlP 2.400 2.256 -0.144
AlP Aluminum monophosphide rAlP 2.400 2.256 -0.144
AlP Aluminum monophosphide rAlP 2.400 2.256 -0.144
FNO Nitrosyl fluoride rNF 1.512 1.371 -0.141
CH3CH2O Ethoxy radical rCC 1.521 1.383 -0.138
FNO2 Nitryl fluoride rNF 1.467 1.333 -0.134
Li2 Lithium diatomic rLiLi 2.673 2.807 0.134
Li2 Lithium diatomic rLiLi 2.673 2.807 0.134
C3H3NO Oxazole rCN 1.395 1.263 -0.132
VO Vanadium monoxide rVO 1.589 1.720 0.130
GaP Gallium monophosphide rPGa 2.250 2.123 -0.127
GaP Gallium monophosphide rPGa 2.250 2.123 -0.127
GaP Gallium monophosphide rPGa 2.250 2.123 -0.127
GaP Gallium monophosphide rPGa 2.250 2.123 -0.127
FNO3 Fluorine nitrate rNO 1.507 1.381 -0.126
GaP Gallium monophosphide rPGa 2.240 2.123 -0.117
GaP Gallium monophosphide rPGa 2.240 2.123 -0.117
GaP Gallium monophosphide rPGa 2.240 2.123 -0.117
GaP Gallium monophosphide rPGa 2.240 2.123 -0.117
AlP Aluminum monophosphide rAlP 2.220 2.107 -0.113
AlP Aluminum monophosphide rAlP 2.220 2.107 -0.113
AlP Aluminum monophosphide rAlP 2.220 2.107 -0.113
C12H8 biphenylene rCC 1.524 1.413 -0.111
C12H8 biphenylene rCC 1.524 1.413 -0.111
SiP Silicon monophosphide rSiP 2.078 1.966 -0.111
Na2 Sodium diatomic rNaNa 3.079 3.189 0.110
F2+ flourine diatomic cation rFF 1.322 1.215 -0.107
Si2 Silicon diatomic rSiSi 2.246 2.140 -0.106
CaCl calcium monochloride rClCa 2.437 2.543 0.106
NaLi lithium sodium rLiNa 2.889 2.994 0.105
SiC silicon monocarbide rCSi 1.722 1.620 -0.101
SiC silicon monocarbide rCSi 1.722 1.620 -0.101
NaK Sodium Potassium rNaK 3.589 3.688 0.099
HNO2 Nitrous acid rNO 1.442 1.343 -0.099
CaH Calcium monohydride rHCa 2.003 2.100 0.097
CaH Calcium monohydride rHCa 2.003 2.100 0.097
BrNO Nitrosyl bromide rNBr 2.140 2.047 -0.093
F3NO Nitrogen trifluoride oxide rNF 1.431 1.339 -0.092
BN boron nitride rBN 1.325 1.236 -0.089
BN boron nitride rBN 1.325 1.236 -0.089
H2O2 Hydrogen peroxide rOO 1.475 1.387 -0.088
H2O2 Hydrogen peroxide rOO 1.475 1.387 -0.088
C5H8O Cyclopentanone rCH 1.095 1.182 0.087
B2 Boron diatomic rBB 1.590 1.504 -0.086
B2 Boron diatomic rBB 1.590 1.504 -0.086
LiO lithium oxide rLiO 1.688 1.603 -0.085
LiO lithium oxide rLiO 1.688 1.603 -0.085
F2 Fluorine diatomic rFF 1.412 1.328 -0.083
F2 Fluorine diatomic rFF 1.412 1.328 -0.083
O3 Ozone rOO 1.278 1.195 -0.083
CH3CH(CH3)ONO Iso-propyl nitrite rON 1.414 1.331 -0.083
ClNO2 Nitryl chloride rNCl 1.840 1.757 -0.083
Cu2 Copper dimer rCuCu 2.220 2.138 -0.082
B2 Boron diatomic rBB 1.590 1.671 0.081
C2H5NO3 Nitric acid, ethyl ester rNO 1.407 1.326 -0.081
HOF Hypofluorous acid rFO 1.442 1.361 -0.081
CH2O2 Dioxirane rOO 1.516 1.435 -0.081
SO2Cl2 Sulfuryl chloride rSCl 2.076 1.996 -0.080
TiH Titanium monohydride rHTi 1.785 1.864 0.079
ClF3 Chlorine trifluoride rFCl 1.597 1.676 0.079
ClF3 Chlorine trifluoride rFCl 1.597 1.676 0.079
KCl Potassium Chloride rKCl 2.667 2.743 0.077
BO2 Boron dioxide rBO 1.265 1.189 -0.076
BO2 Boron dioxide rBO 1.265 1.189 -0.076
CH3ONO Methyl nitrite rNO 1.398 1.323 -0.075
HNO3 Nitric acid rNO 1.406 1.331 -0.075
CHCCH2CH3 1-Butyne rCC 1.457 1.532 0.075
FNO3 Fluorine nitrate rFO 1.409 1.334 -0.075
C12H8 biphenylene rCC 1.432 1.506 0.074
C12H8 biphenylene rCC 1.432 1.506 0.074
CH3NO3 Methyl nitrate rNO 1.402 1.328 -0.074
BrF5 bromine pentafluoride rFBr 1.774 1.700 -0.074
HClO4 perchloric acid rOCl 1.641 1.567 -0.074
As4 Arsenic tetramer rAsAs 2.435 2.361 -0.074
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.327 -0.073
F2O Difluorine monoxide rFO 1.405 1.333 -0.072
KBr Potassium Bromide rKBr 2.821 2.892 0.071
As2 Arsenic diatomic rAsAs 2.103 2.032 -0.071
KH Potassium hydride rHK 2.243 2.313 0.070
CF3OF Trifluoromethylhypofluorite rOF 1.421 1.351 -0.070
CF3OF Trifluoromethylhypofluorite rOF 1.421 1.351 -0.070
C2Cl2 dichloroacetylene rCC 1.246 1.177 -0.069
AlN Aluminum nitride rNAl 1.786 1.719 -0.067
Ne2+ Neon dimer cation rNeNe 1.765 1.698 -0.067
AlO Aluminum monoxide rAlO 1.618 1.684 0.066
AlO Aluminum monoxide rAlO 1.618 1.684 0.066
HOBr Hypobromous acid rBrO 1.834 1.768 -0.066
HOBr Hypobromous acid rBrO 1.834 1.768 -0.066
GaCl3 Gallium trichloride rClGa 2.180 2.115 -0.065
Se2 Selenium diatomic rSeSe 2.166 2.101 -0.065
Se2 Selenium diatomic rSeSe 2.166 2.101 -0.065
H2O3 Hydrogen trioxide rOO 1.428 1.363 -0.065
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.539 -0.064
NF2 Difluoroamino radical rNF 1.370 1.306 -0.064
NF2 Difluoroamino radical rNF 1.370 1.306 -0.064
HPO HPO rPO 1.512 1.448 -0.064
TiCl Titanium Monochloride rClTi 2.265 2.328 0.064
Se2 Selenium diatomic rSeSe 2.166 2.102 -0.064
O2- oxygen diatomic anion rOO 1.350 1.287 -0.063
O2- oxygen diatomic anion rOO 1.350 1.287 -0.063
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.652 -0.061
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.519 -0.061
CaOH Calcium monohydroxide rOCa 1.976 2.037 0.061
C5H8O 2H-Pyran, 3,4-dihydro- rCO 1.405 1.345 -0.060
N2F2 (Z)-Difluorodiazene rNF 1.384 1.325 -0.059
ClNO Nitrosyl chloride rNCl 1.975 1.916 -0.059
CO Carbon monoxide rCO 1.128 1.187 0.059
C3H8O2 Propylene glycol rOH 1.000 0.942 -0.058
BrF3 Bromine trifluoride rFBr 1.721 1.663 -0.058
B3N3H6 borazine rHN 1.050 0.993 -0.057
HNO Nitrosyl hydride rNH 1.090 1.033 -0.057
BrF3 Bromine trifluoride rFBr 1.810 1.753 -0.057
BC boron monocarbide rBC 1.491 1.434 -0.057
ClFO3 Perchloryl fluoride rFCl 1.598 1.542 -0.056
S2Cl2 Disulfur dichloride rSS 1.931 1.987 0.056
P2+ phosphorus dimer cation rPP 1.986 1.930 -0.056
C5H12O Butane, 1-methoxy- rCO 1.448 1.392 -0.056
GaAs Gallium arsenide rGaAs 2.530 2.475 -0.055
NH2OH hydroxylamine rNO 1.453 1.398 -0.055
BeCl2 Beryllium chloride rBeCl 1.750 1.805 0.055
SeO2 Selenium dioxide rSeO 1.607 1.552 -0.055
CH3CHNOH Acetaldoxime rCC 1.550 1.496 -0.054
BrF Bromine monofluoride rFBr 1.759 1.705 -0.054
C3H8O2 1,3-Propanediol rCH 1.140 1.087 -0.053
C6H5OCH3 Anisole rCO 1.399 1.346 -0.053
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560 1.507 -0.053
SeO Selenium monoxide rSeO 1.639 1.587 -0.053
C3H5Cl3 Propane, 1,2,3-trichloro- rCH 1.131 1.078 -0.053
SO Sulfur monoxide rOS 1.500 1.447 -0.053
SO Sulfur monoxide rOS 1.500 1.447 -0.053
BH Boron monohydride rBH 1.232 1.180 -0.053
SO2Cl2 Sulfuryl chloride rSO 1.443 1.391 -0.052
O2+ diatomic oxygen cation rOO 1.116 1.064 -0.052
O2+ diatomic oxygen cation rOO 1.116 1.064 -0.052
CH3CH2NH2 Ethylamine rNH 1.052 1.000 -0.052
SO Sulfur monoxide rOS 1.500 1.449 -0.052
SO Sulfur monoxide rOS 1.500 1.449 -0.052
SO Sulfur monoxide rOS 1.500 1.449 -0.052
SO Sulfur monoxide rOS 1.500 1.449 -0.052
SeO Selenium monoxide rSeO 1.639 1.588 -0.052
O2 Oxygen diatomic rOO 1.208 1.156 -0.051
BC boron monocarbide rBC 1.491 1.440 -0.051
C2H3N3 1H-1,2,4-Triazole rCN 1.377 1.326 -0.051
CuO Copper Monoxide rCuO 1.724 1.674 -0.051
CH3CHNOH Acetaldoxime rCC 1.550 1.499 -0.051
214 molecules.