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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/6-311G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 5.092 2.632
Mg2 Magnesium diatomic rMgMg 3.891 5.186 1.296
Mg2 Magnesium diatomic rMgMg 3.891 5.186 1.296
CH3CH2SH ethanethiol rCH 1.095 1.829 0.734
CH3CH2SH ethanethiol rCH 1.095 1.826 0.731
Ar2 Argon dimer rArAr 3.758 4.436 0.678
Be2 Beryllium diatomic rBeBe 2.460 1.803 -0.657
C3H6O 2-Propen-1-ol rOH 0.960 1.502 0.542
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.093 -0.447
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.537 0.446
CH3CH2SH ethanethiol rCH 1.089 1.528 0.439
CH3CH2SH ethanethiol rCH 1.089 1.526 0.437
C4H6O2 2,3-Butanedione rCH 1.114 1.551 0.437
CH3CH2SH ethanethiol rCH 1.092 1.528 0.436
CH3CH2SH ethanethiol rCH 1.092 1.526 0.434
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.522 0.430
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.096 -0.426
Be2 Beryllium diatomic rBeBe 2.460 2.034 -0.426
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.532 0.419
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.530 0.417
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.094 -0.402
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.505 0.394
NH3NH3 Ammonia Dimer rCC 1.394 1.014 -0.380
NH3NH3 Ammonia Dimer rCC 1.394 1.014 -0.380
NH3NH3 Ammonia Dimer rCC 1.389 1.014 -0.375
NH3NH3 Ammonia Dimer rCC 1.389 1.015 -0.374
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.409 0.322
C3H3NO Oxazole rCH 1.075 1.396 0.321
GaP Gallium monophosphide rPGa 2.450 2.133 -0.317
GaP Gallium monophosphide rPGa 2.450 2.133 -0.317
GaP Gallium monophosphide rPGa 2.450 2.133 -0.317
GaP Gallium monophosphide rPGa 2.450 2.133 -0.317
C4H8O2 Ethyl acetate rCO 1.203 1.510 0.307
C4H8O2 1,3-Dioxane rCH 1.095 1.402 0.307
CH3CH2SH ethanethiol rCC 1.528 1.829 0.301
CH3CH2SH ethanethiol rCC 1.528 1.826 0.298
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.522 0.297
AlP Aluminum monophosphide rAlP 2.400 2.104 -0.296
AlP Aluminum monophosphide rAlP 2.400 2.104 -0.296
AlP Aluminum monophosphide rAlP 2.400 2.104 -0.296
CH3CH2SH ethanethiol rCS 1.820 1.526 -0.294
CH3CH2SH ethanethiol rCS 1.820 1.528 -0.292
Al2 Aluminum diatomic rAlAl 2.701 2.983 0.282
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.522 -0.274
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.523 -0.273
Ne2 Neon dimer rNeNe 3.100 2.831 -0.269
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.260 0.220
Al2 Aluminum diatomic rAlAl 2.701 2.485 -0.216
Al2 Aluminum diatomic rAlAl 2.701 2.485 -0.216
ClF3 Chlorine trifluoride rFCl 1.597 1.780 0.184
ClF3 Chlorine trifluoride rFCl 1.597 1.780 0.184
GaP Gallium monophosphide rPGa 2.450 2.270 -0.180
GaP Gallium monophosphide rPGa 2.450 2.270 -0.180
GaP Gallium monophosphide rPGa 2.450 2.270 -0.180
GaP Gallium monophosphide rPGa 2.450 2.270 -0.180
AlP Aluminum monophosphide rAlP 2.400 2.230 -0.170
AlP Aluminum monophosphide rAlP 2.400 2.230 -0.170
AlP Aluminum monophosphide rAlP 2.400 2.230 -0.170
Si2 Silicon diatomic rSiSi 2.246 2.077 -0.169
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.073 -0.167
GaP Gallium monophosphide rPGa 2.110 2.270 0.160
GaP Gallium monophosphide rPGa 2.110 2.270 0.160
GaP Gallium monophosphide rPGa 2.110 2.270 0.160
GaP Gallium monophosphide rPGa 2.110 2.270 0.160
AlP Aluminum monophosphide rAlP 2.260 2.104 -0.156
AlP Aluminum monophosphide rAlP 2.260 2.104 -0.156
AlP Aluminum monophosphide rAlP 2.260 2.104 -0.156
CH3CH2O Ethoxy radical rCC 1.521 1.380 -0.141
ZnS Zinc sulfide rSZn 2.046 2.170 0.123
GaP Gallium monophosphide rPGa 2.250 2.133 -0.117
GaP Gallium monophosphide rPGa 2.250 2.133 -0.117
GaP Gallium monophosphide rPGa 2.250 2.133 -0.117
GaP Gallium monophosphide rPGa 2.250 2.133 -0.117
AlP Aluminum monophosphide rAlP 2.220 2.104 -0.116
AlP Aluminum monophosphide rAlP 2.220 2.104 -0.116
AlP Aluminum monophosphide rAlP 2.220 2.104 -0.116
C5H8O Cyclopentanone rCH 1.095 1.209 0.114
N2O3 Dinitrogen trioxide rNN 1.864 1.751 -0.113
GaP Gallium monophosphide rPGa 2.240 2.133 -0.107
GaP Gallium monophosphide rPGa 2.240 2.133 -0.107
GaP Gallium monophosphide rPGa 2.240 2.133 -0.107
GaP Gallium monophosphide rPGa 2.240 2.133 -0.107
C3H3NO Oxazole rCN 1.395 1.292 -0.103
LiO lithium oxide rLiO 1.688 1.592 -0.096
LiO lithium oxide rLiO 1.688 1.592 -0.096
C12H8 biphenylene rCC 1.524 1.429 -0.095
C12H8 biphenylene rCC 1.524 1.429 -0.095
Na2 Sodium diatomic rNaNa 3.079 3.165 0.086
C12H8 biphenylene rCC 1.432 1.516 0.084
C12H8 biphenylene rCC 1.432 1.516 0.084
CO Carbon monoxide rCO 1.128 1.213 0.084
ClF3 Chlorine trifluoride rFCl 1.697 1.780 0.084
ClF3 Chlorine trifluoride rFCl 1.697 1.780 0.084
K2 Potassium dimer rKK 3.905 3.989 0.083
SiP Silicon monophosphide rSiP 2.078 1.996 -0.081
C2 Carbon diatomic rCC 1.243 1.323 0.081
C2 Carbon diatomic rCC 1.243 1.323 0.081
Si2 Silicon diatomic rSiSi 2.246 2.167 -0.079
CHCCH2CH3 1-Butyne rCC 1.457 1.536 0.079
SF Monosulfur monofluoride rSF 1.599 1.676 0.077
AlN Aluminum nitride rNAl 1.786 1.710 -0.076
GaAs Gallium arsenide rGaAs 2.530 2.604 0.074
BN boron nitride rBN 1.325 1.251 -0.074
BN boron nitride rBN 1.325 1.251 -0.074
LiK Lithium Potassium rLiK 3.270 3.342 0.072
SiC silicon monocarbide rCSi 1.722 1.654 -0.068
SiC silicon monocarbide rCSi 1.722 1.654 -0.068
S2Cl2 Disulfur dichloride rSS 1.931 1.999 0.068
I2 Iodine diatomic rII 2.665 2.733 0.068
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.670 0.067
ICl Iodine monochloride rClI 2.321 2.382 0.061
IF Iodine monofluoride rFI 1.910 1.970 0.061
B2 Boron diatomic rBB 1.590 1.650 0.060
BHCl2 Borane, dichloro- rBH 1.130 1.190 0.060
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.521 -0.059
BrO Bromine monoxide rOBr 1.718 1.777 0.059
TiO Titanium monoxide rO=Ti 1.620 1.679 0.059
CaH Calcium monohydride rHCa 2.003 2.060 0.057
CaH Calcium monohydride rHCa 2.003 2.060 0.057
B2 Boron diatomic rBB 1.590 1.533 -0.057
B2 Boron diatomic rBB 1.590 1.533 -0.057
MgO magnesium oxide rMgO 1.749 1.806 0.057
He2+ helium dimer cation rHeHe 1.081 1.138 0.057
GeF Germanium monofluoride rFGe 1.745 1.800 0.055
SCl sulfur monochloride rSCl 1.975 2.029 0.053
SCl sulfur monochloride rSCl 1.975 2.029 0.053
SCl sulfur monochloride rSCl 1.975 2.029 0.053
Cl2 Chlorine diatomic rClCl 1.988 2.041 0.053
Cl2 Chlorine diatomic rClCl 1.988 2.041 0.053
IBr Iodine monobromide rBrI 2.469 2.522 0.053
GaAs Gallium arsenide rGaAs 2.530 2.582 0.052
LiCl- lithium chloride anion rLiCl 2.180 2.128 -0.052
NaLi lithium sodium rLiNa 2.889 2.940 0.051
GeF+ Germanium monofluoride cation rFGe 1.665 1.717 0.051
Se2 Selenium diatomic rSeSe 2.166 2.217 0.051
ClS2 Sulfur chloride rSCl 2.071 2.122 0.051
CH3OCl methyl hypochlorite rOCl 1.674 1.724 0.050
CaCl calcium monochloride rClCa 2.437 2.487 0.050
138 molecules.