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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 SVWN/6-31G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
HClO4 perchloric acid rHO 0.980 3.240 2.260
C(CH3)3NH2 2-Propanamine, 2-methyl- rCC 1.532 3.452 1.920
C4H8S Thiophene, tetrahydro- rCC 1.532 3.282 1.750
C(CH3)3NH2 2-Propanamine, 2-methyl- rCH 1.115 2.481 1.366
C4H10O Ethanol, 1,1-dimethyl- rCH 1.117 2.400 1.283
C3H8O2 Propylene glycol rCO 1.420 2.669 1.249
H2ONH3 Water Ammonia Dimer rNH 2.983 1.767 -1.216
C3H8O2 Propylene glycol rCC 1.540 2.653 1.113
Li2 Lithium diatomic rLiLi 2.673 3.545 0.872
VO Vanadium monoxide rVO 1.589 0.753 -0.836
CH3CH2SH ethanethiol rCH 1.095 1.820 0.725
C4H10O Ethanol, 1,1-dimethyl- rCO 1.446 2.169 0.723
CH3CH2SH ethanethiol rCH 1.095 1.817 0.722
C4H8S Thiophene, tetrahydro- rCH 1.117 1.829 0.712
C(CH3)3NH2 2-Propanamine, 2-methyl- rCN 1.492 2.170 0.678
C3H6O 2-Propen-1-ol rOH 0.960 1.482 0.522
Mg2 Magnesium diatomic rMgMg 3.891 3.381 -0.510
C3H8O2 Propylene glycol rOH 1.000 1.501 0.501
Be2 Beryllium diatomic rBeBe 2.460 2.000 -0.460
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.102 -0.438
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.521 0.430
CH3CH2SH ethanethiol rCH 1.089 1.508 0.419
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.103 -0.419
CH3CH2SH ethanethiol rCH 1.089 1.506 0.417
CH3CH2SH ethanethiol rCH 1.092 1.508 0.416
C4H6O2 2,3-Butanedione rCH 1.114 1.530 0.416
CH3CH2SH ethanethiol rCH 1.092 1.506 0.414
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.503 0.411
C(CH3)3NH2 2-Propanamine, 2-methyl- rNH 1.048 1.456 0.408
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.513 0.400
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.105 -0.391
NH3NH3 Ammonia Dimer rCC 1.394 1.014 -0.380
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.481 0.370
NH3NH3 Ammonia Dimer rCC 1.394 1.025 -0.369
NH3NH3 Ammonia Dimer rCC 1.389 1.022 -0.367
Ar2 Argon dimer rArAr 3.758 3.402 -0.356
NH3NH3 Ammonia Dimer rCC 1.389 1.033 -0.356
C4H8S Thiophene, tetrahydro- rCS 1.835 2.155 0.320
CH3CH2SH ethanethiol rCS 1.820 1.506 -0.314
CH3CH2SH ethanethiol rCS 1.820 1.508 -0.312
C3H3NO Oxazole rCH 1.075 1.379 0.304
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.390 0.303
B2Cl4 Diboron tetrachloride rBB 1.702 1.400 -0.302
C4H8O2 1,3-Dioxane rCH 1.095 1.391 0.296
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.503 -0.293
CH3CH2SH ethanethiol rCC 1.528 1.820 0.292
CH3CH2SH ethanethiol rCC 1.528 1.817 0.289
C4H8O2 Ethyl acetate rCO 1.203 1.491 0.288
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.511 0.286
HClO4 perchloric acid rOCl 1.414 1.687 0.273
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.256 0.216
HClO4 perchloric acid rOCl 1.641 1.449 -0.192
NaK Sodium Potassium rNaK 3.589 3.405 -0.184
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.073 -0.167
He2+ helium dimer cation rHeHe 1.081 1.245 0.164
ClF3 Chlorine trifluoride rFCl 1.597 1.741 0.144
ClF3 Chlorine trifluoride rFCl 1.597 1.741 0.144
CuO Copper Monoxide rCuO 1.724 1.595 -0.129
CuF Copper monofluoride rCuF 1.745 1.627 -0.118
C5H8O Cyclopentanone rCH 1.095 1.212 0.117
CaH Calcium monohydride rHCa 2.003 2.117 0.114
CaH Calcium monohydride rHCa 2.003 2.117 0.114
Na2 Sodium diatomic rNaNa 3.079 2.970 -0.109
C3H8O2 Propylene glycol rCH 1.095 0.988 -0.107
C12H8 biphenylene rCC 1.524 1.419 -0.105
CuCl Copper monochloride rCuCl 2.051 1.946 -0.105
C3H3NO Oxazole rCN 1.395 1.293 -0.103
FO2 Dioxygen monofluoride rFO 1.649 1.557 -0.092
SiP Silicon monophosphide rSiP 2.078 1.989 -0.088
CaCl calcium monochloride rClCa 2.437 2.525 0.088
CO Carbon monoxide rCO 1.128 1.215 0.086
Na2Cl2 Disodium dichloride rNaCl 2.584 2.501 -0.083
GaCl3 Gallium trichloride rClGa 2.180 2.098 -0.082
CH3COCH3 Acetone rCO 1.215 1.295 0.080
CH3O Methoxy radical rCO 1.405 1.328 -0.077
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.504 -0.076
K2 Potassium dimer rKK 3.905 3.830 -0.075
CH3CHNOH Acetaldoxime rCC 1.550 1.476 -0.074
C2 Carbon diatomic rCC 1.243 1.313 0.070
CaOH Calcium monohydroxide rOCa 1.976 2.044 0.068
BHCl2 Borane, dichloro- rBH 1.130 1.198 0.068
C5H10 2-Pentene, (E)- rCC 1.576 1.510 -0.066
Zn(CH3)2 dimethyl zinc rZnC 1.930 1.864 -0.066
CHCCH2CH3 1-Butyne rCC 1.457 1.521 0.064
ClFO3 Perchloryl fluoride rFCl 1.598 1.661 0.063
TiCl Titanium Monochloride rClTi 2.265 2.203 -0.062
GaAs Gallium arsenide rGaAs 2.530 2.469 -0.061
GaAs Gallium arsenide rGaAs 2.530 2.469 -0.061
B2 Boron diatomic rBB 1.590 1.529 -0.061
B2 Boron diatomic rBB 1.590 1.529 -0.061
HCO Formyl radical rCH 1.080 1.141 0.061
C12H8 biphenylene rCC 1.432 1.493 0.061
Li2 Lithium diatomic rLiLi 2.673 2.734 0.061
Be2 Beryllium diatomic rBeBe 2.460 2.400 -0.060
ScF Scandium monofluoride rFSc 1.788 1.729 -0.059
CuH Copper monohydride rHCu 1.463 1.404 -0.059
NaF sodium fluoride rNaF 1.926 1.868 -0.058
NaOH sodium hydroxide rNaO 1.950 1.893 -0.057
HPO HPO rPH 1.433 1.490 0.057
GaO Gallium monoxide rOGa 1.743 1.687 -0.056
HClO4 perchloric acid rOCl 1.404 1.460 0.056
HClO4 perchloric acid rOCl 1.404 1.460 0.056
NaBr Sodium Bromide rNaBr 2.502 2.446 -0.056
C4F6 perfluorobutadiene rCC 1.488 1.433 -0.055
C4F6 perfluorobutadiene rCC 1.488 1.433 -0.055
C6H5NH2 aniline rCN 1.431 1.376 -0.055
C5H8O 2H-Pyran, 3,4-dihydro- rCO 1.405 1.350 -0.055
C5H6 1,3-Cyclopentadiene rCC 1.540 1.486 -0.054
C5H12O Butane, 1-methoxy- rCO 1.448 1.395 -0.053
HN3 hydrogen azide rNH 0.975 1.028 0.053
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560 1.507 -0.053
CH3CCl3 Ethane, 1,1,1-trichloro- rCC 1.550 1.498 -0.052
BN boron nitride rBN 1.325 1.273 -0.052
BN boron nitride rBN 1.325 1.273 -0.052
ClNO2 Nitryl chloride rNCl 1.840 1.891 0.051
B2Cl4 Diboron tetrachloride rBCl 1.750 1.700 -0.050
116 molecules.