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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 CISD/6-311G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 4.818 2.358
Mg2 Magnesium diatomic rMgMg 3.891 4.859 0.969
CH3CH2SH ethanethiol rCH 1.095 1.819 0.724
Ar2 Argon dimer rArAr 3.758 4.469 0.711
C3H6O 2-Propen-1-ol rOH 0.960 1.496 0.536
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.086 -0.454
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.530 0.439
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.088 -0.434
CH3CH2SH ethanethiol rCH 1.089 1.522 0.433
CH3CH2SH ethanethiol rCH 1.092 1.522 0.430
Be2 Beryllium diatomic rBeBe 2.460 2.033 -0.427
C4H6O2 2,3-Butanedione rCH 1.114 1.541 0.427
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.516 0.424
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.527 0.414
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.524 0.411
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.086 -0.410
NH3NH3 Ammonia Dimer rCC 1.394 0.998 -0.396
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.498 0.387
NH3NH3 Ammonia Dimer rCC 1.389 1.002 -0.387
NH3NH3 Ammonia Dimer rCC 1.394 1.008 -0.386
NH3NH3 Ammonia Dimer rCC 1.389 1.009 -0.380
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
AlP Aluminum monophosphide rAlP 2.400 2.077 -0.323
AlP Aluminum monophosphide rAlP 2.400 2.077 -0.323
AlP Aluminum monophosphide rAlP 2.400 2.077 -0.323
C3H3NO Oxazole rCH 1.075 1.386 0.311
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.398 0.311
C4H8O2 Ethyl acetate rCO 1.203 1.501 0.298
CH3CH2SH ethanethiol rCS 1.820 1.522 -0.298
C4H8O2 1,3-Dioxane rCH 1.095 1.388 0.293
CH3CH2SH ethanethiol rCC 1.528 1.819 0.291
Al2 Aluminum diatomic rAlAl 2.701 2.991 0.290
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.511 0.286
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.516 -0.280
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.518 -0.278
Ne2 Neon dimer rNeNe 3.100 2.837 -0.263
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.261 0.221
Si2 Silicon diatomic rSiSi 2.246 2.056 -0.190
GaP Gallium monophosphide rPGa 2.450 2.264 -0.186
GaP Gallium monophosphide rPGa 2.450 2.264 -0.186
GaP Gallium monophosphide rPGa 2.450 2.264 -0.186
GaP Gallium monophosphide rPGa 2.450 2.264 -0.186
AlP Aluminum monophosphide rAlP 2.260 2.077 -0.183
AlP Aluminum monophosphide rAlP 2.260 2.077 -0.183
AlP Aluminum monophosphide rAlP 2.260 2.077 -0.183
AlP Aluminum monophosphide rAlP 2.400 2.222 -0.178
AlP Aluminum monophosphide rAlP 2.400 2.222 -0.178
AlP Aluminum monophosphide rAlP 2.400 2.222 -0.178
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.070 -0.170
GaP Gallium monophosphide rPGa 2.110 2.264 0.154
GaP Gallium monophosphide rPGa 2.110 2.264 0.154
GaP Gallium monophosphide rPGa 2.110 2.264 0.154
GaP Gallium monophosphide rPGa 2.110 2.264 0.154
AlP Aluminum monophosphide rAlP 2.220 2.077 -0.143
AlP Aluminum monophosphide rAlP 2.220 2.077 -0.143
AlP Aluminum monophosphide rAlP 2.220 2.077 -0.143
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
CH3CH2O Ethoxy radical rCC 1.521 1.380 -0.141
ClF3 Chlorine trifluoride rFCl 1.597 1.736 0.140
ClF3 Chlorine trifluoride rFCl 1.597 1.736 0.140
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
C3H3NO Oxazole rCN 1.395 1.278 -0.117
ZnS Zinc sulfide rSZn 2.046 2.164 0.117
C12H8 biphenylene rCC 1.524 1.413 -0.111
C12H8 biphenylene rCC 1.524 1.413 -0.111
AlN Aluminum nitride rNAl 1.786 1.676 -0.110
SiP Silicon monophosphide rSiP 2.078 1.978 -0.100
C5H8O Cyclopentanone rCH 1.095 1.194 0.099
K2 Potassium dimer rKK 3.905 3.999 0.093
LiK Lithium Potassium rLiK 3.270 3.359 0.089
Na2 Sodium diatomic rNaNa 3.079 3.165 0.086
BC boron monocarbide rBC 1.491 1.409 -0.082
FNO2 Nitryl fluoride rNF 1.467 1.385 -0.082
SiC silicon monocarbide rCSi 1.722 1.645 -0.076
SiC silicon monocarbide rCSi 1.722 1.645 -0.076
CHCCH2CH3 1-Butyne rCC 1.457 1.530 0.073
C12H8 biphenylene rCC 1.432 1.504 0.072
C12H8 biphenylene rCC 1.432 1.504 0.072
C2 Carbon diatomic rCC 1.243 1.314 0.071
C2 Carbon diatomic rCC 1.243 1.314 0.071
GaAs Gallium arsenide rGaAs 2.530 2.598 0.068
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.515 -0.065
B2 Boron diatomic rBB 1.590 1.530 -0.060
B2 Boron diatomic rBB 1.590 1.530 -0.060
CuCl Copper monochloride rCuCl 2.051 2.110 0.059
CO Carbon monoxide rCO 1.128 1.186 0.058
B2 Boron diatomic rBB 1.590 1.647 0.057
He2+ helium dimer cation rHeHe 1.081 1.138 0.057
GaCl3 Gallium trichloride rClGa 2.180 2.124 -0.057
VO Vanadium monoxide rVO 1.589 1.533 -0.056
H2O2 Hydrogen peroxide rOO 1.475 1.420 -0.055
C2H5NO3 Nitric acid, ethyl ester rNO 1.407 1.352 -0.055
Cu2 Copper dimer rCuCu 2.220 2.273 0.053
CH3CHNOH Acetaldoxime rCC 1.550 1.497 -0.053
HCF Fluoromethylene rCH 1.138 1.085 -0.053
NaLi lithium sodium rLiNa 2.889 2.940 0.051
C3H8O2 1,3-Propanediol rCH 1.140 1.089 -0.051
B3N3H6 borazine rHN 1.050 0.999 -0.051
LiCl- lithium chloride anion rLiCl 2.180 2.130 -0.050
108 molecules.