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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/cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 5.066 2.606
H2SO4 Sulfuric acid rOH 0.970 2.818 1.848
HO2 Hydroperoxy radical rOH 0.971 1.829 0.858
HO2 Hydroperoxy radical rOH 0.971 1.829 0.858
CH3CH2SH ethanethiol rCH 1.095 1.828 0.733
CH3CH2SH ethanethiol rCH 1.095 1.826 0.731
Mg2 Magnesium diatomic rMgMg 3.891 4.570 0.680
Mg2 Magnesium diatomic rMgMg 3.891 4.569 0.678
C3H6O 2-Propen-1-ol rOH 0.960 1.497 0.537
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.088 -0.452
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.532 0.441
CH3CH2SH ethanethiol rCH 1.089 1.523 0.434
Be2 Beryllium diatomic rBeBe 2.460 2.027 -0.433
CH3CH2SH ethanethiol rCH 1.089 1.522 0.433
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.090 -0.432
CH3CH2SH ethanethiol rCH 1.092 1.523 0.431
CH3CH2SH ethanethiol rCH 1.092 1.522 0.430
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.517 0.425
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.517 0.425
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.088 -0.408
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.499 0.388
NH3NH3 Ammonia Dimer rCC 1.394 1.012 -0.382
NH3NH3 Ammonia Dimer rCC 1.394 1.012 -0.382
NH3NH3 Ammonia Dimer rCC 1.389 1.013 -0.376
NH3NH3 Ammonia Dimer rCC 1.389 1.013 -0.376
Ar2 Argon dimer rArAr 3.758 4.130 0.372
HO2 Hydroperoxy radical rOO 1.331 0.969 -0.362
HO2 Hydroperoxy radical rOO 1.331 0.969 -0.362
GaP Gallium monophosphide rPGa 2.450 2.108 -0.342
GaP Gallium monophosphide rPGa 2.450 2.108 -0.342
GaP Gallium monophosphide rPGa 2.450 2.108 -0.342
GaP Gallium monophosphide rPGa 2.450 2.108 -0.342
C3H3NO Oxazole rCH 1.075 1.392 0.317
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.402 0.315
CH3CHF2 Ethane, 1,1-difluoro- rCF 1.364 1.673 0.309
C4H8O2 Ethyl acetate rCO 1.203 1.504 0.301
CH3CH2SH ethanethiol rCC 1.528 1.828 0.300
CH3CH2SH ethanethiol rCS 1.820 1.522 -0.298
CH3CH2SH ethanethiol rCC 1.528 1.826 0.298
CH3CH2SH ethanethiol rCS 1.820 1.523 -0.297
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.516 0.291
AlP Aluminum monophosphide rAlP 2.400 2.113 -0.287
AlP Aluminum monophosphide rAlP 2.400 2.113 -0.287
AlP Aluminum monophosphide rAlP 2.400 2.113 -0.287
Al2 Aluminum diatomic rAlAl 2.701 2.977 0.276
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.280 0.240
GaP Gallium monophosphide rPGa 2.450 2.241 -0.209
GaP Gallium monophosphide rPGa 2.450 2.241 -0.209
GaP Gallium monophosphide rPGa 2.450 2.241 -0.209
GaP Gallium monophosphide rPGa 2.450 2.241 -0.209
Al2 Aluminum diatomic rAlAl 2.701 2.501 -0.200
Al2 Aluminum diatomic rAlAl 2.701 2.501 -0.200
Si2 Silicon diatomic rSiSi 2.246 2.084 -0.162
AlP Aluminum monophosphide rAlP 2.400 2.241 -0.159
AlP Aluminum monophosphide rAlP 2.400 2.241 -0.159
AlP Aluminum monophosphide rAlP 2.400 2.241 -0.159
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.088 -0.152
AlP Aluminum monophosphide rAlP 2.260 2.113 -0.147
AlP Aluminum monophosphide rAlP 2.260 2.113 -0.147
AlP Aluminum monophosphide rAlP 2.260 2.113 -0.147
CH3CH2O Ethoxy radical rCC 1.521 1.377 -0.144
GaP Gallium monophosphide rPGa 2.250 2.108 -0.142
GaP Gallium monophosphide rPGa 2.250 2.108 -0.142
GaP Gallium monophosphide rPGa 2.250 2.108 -0.142
GaP Gallium monophosphide rPGa 2.250 2.108 -0.142
GaP Gallium monophosphide rPGa 2.240 2.108 -0.132
GaP Gallium monophosphide rPGa 2.240 2.108 -0.132
GaP Gallium monophosphide rPGa 2.240 2.108 -0.132
GaP Gallium monophosphide rPGa 2.240 2.108 -0.132
GaP Gallium monophosphide rPGa 2.110 2.241 0.131
GaP Gallium monophosphide rPGa 2.110 2.241 0.131
GaP Gallium monophosphide rPGa 2.110 2.241 0.131
GaP Gallium monophosphide rPGa 2.110 2.241 0.131
ClF3 Chlorine trifluoride rFCl 1.597 1.727 0.130
ClF3 Chlorine trifluoride rFCl 1.597 1.727 0.130
N2O3 Dinitrogen trioxide rNN 1.864 1.736 -0.128
C5H8O Cyclopentanone rCH 1.095 1.206 0.111
PF3 Phosphorus trifluoride rFP 1.561 1.672 0.111
FO2 Dioxygen monofluoride rFO 1.649 1.538 -0.111
C3H3NO Oxazole rCN 1.395 1.288 -0.107
AlP Aluminum monophosphide rAlP 2.220 2.113 -0.107
AlP Aluminum monophosphide rAlP 2.220 2.113 -0.107
AlP Aluminum monophosphide rAlP 2.220 2.113 -0.107
C12H8 biphenylene rCC 1.524 1.422 -0.102
C12H8 biphenylene rCC 1.524 1.422 -0.102
Ne2 Neon dimer rNeNe 3.100 3.000 -0.100
Na2 Sodium diatomic rNaNa 3.079 3.178 0.099
NF3 Nitrogen trifluoride rNF 1.365 1.462 0.097
AlN Aluminum nitride rNAl 1.786 1.702 -0.085
C3H4O Cyclopropanone rCO 1.191 1.272 0.081
CHCl3 Chloroform rCCl 1.762 1.681 -0.081
CO Carbon monoxide rCO 1.128 1.208 0.080
C12H8 biphenylene rCC 1.432 1.510 0.078
C12H8 biphenylene rCC 1.432 1.510 0.078
SiP Silicon monophosphide rSiP 2.078 2.000 -0.078
CHCCH2CH3 1-Butyne rCC 1.457 1.532 0.075
C3H4O Cyclopropanone rCH 1.086 1.013 -0.073
BN boron nitride rBN 1.325 1.253 -0.072
BN boron nitride rBN 1.325 1.253 -0.072
C2 Carbon diatomic rCC 1.243 1.314 0.072
C2 Carbon diatomic rCC 1.243 1.314 0.072
GaCl3 Gallium trichloride rClGa 2.180 2.112 -0.068
PCl3 Phosphorus trichloride rPCl 2.043 1.976 -0.067
SiC silicon monocarbide rCSi 1.722 1.656 -0.066
SiC silicon monocarbide rCSi 1.722 1.656 -0.066
ScF Scandium monofluoride rFSc 1.788 1.854 0.066
B2 Boron diatomic rBB 1.590 1.524 -0.066
B2 Boron diatomic rBB 1.590 1.524 -0.066
NaLi lithium sodium rLiNa 2.889 2.950 0.061
CH3CHNOH Acetaldoxime rCC 1.550 1.495 -0.055
S2Cl2 Disulfur dichloride rSS 1.931 1.986 0.055
BeCl2 Beryllium chloride rBeCl 1.750 1.805 0.055
C4H6 Methylenecyclopropane rCH 1.088 1.034 -0.054
CH3CHNOH Acetaldoxime rCC 1.550 1.497 -0.053
HCF Fluoromethylene rCH 1.138 1.085 -0.053
NaF sodium fluoride rNaF 1.926 1.978 0.052
NaF sodium fluoride rNaF 1.926 1.978 0.052
C4H6 Methylenecyclopropane rCH 1.090 1.039 -0.051
CaH Calcium monohydride rHCa 2.003 2.053 0.051
119 molecules.