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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/6-31G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
CH3CHNOH Acetaldoxime rOH 0.956 3.051 2.095
Be2 Beryllium diatomic rBeBe 2.460 4.442 1.982
C5H6 Cyclopropylacetylene rCC 1.527 3.107 1.580
ClS2 Sulfur chloride rSS 1.906 3.478 1.572
CH3CHCHCH3 2-Butene, (E)- rCC 1.508 3.045 1.537
C3H4 cyclopropene rCH 1.088 2.478 1.390
C3H4 cyclopropene rCH 1.072 2.308 1.236
HBO Boron hydride oxide rBO 1.200 2.376 1.176
C5H6 Cyclopropylacetylene rCH 1.055 2.210 1.155
C5H6 Cyclopropylacetylene rCC 1.211 2.222 1.011
CH3CHNOH Acetaldoxime rCH 1.085 2.071 0.986
Mg2 Magnesium diatomic rMgMg 3.891 4.807 0.917
CH3CHNOH Acetaldoxime rNO 1.408 2.257 0.849
VO Vanadium monoxide rVO 1.589 0.742 -0.847
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560 2.290 0.730
CH3CH2SH ethanethiol rCH 1.095 1.825 0.730
CH3CH2SH ethanethiol rCH 1.095 1.821 0.726
Be2 Beryllium diatomic rBeBe 2.460 1.797 -0.663
C3H6O 2-Propen-1-ol rOH 0.960 1.495 0.535
Ne2 Neon dimer rNeNe 3.100 2.605 -0.495
Ar2 Argon dimer rArAr 3.758 4.237 0.479
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.087 -0.453
Be2 Beryllium diatomic rBeBe 2.460 2.021 -0.439
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.530 0.439
CH3CH2SH ethanethiol rCH 1.089 1.523 0.434
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.089 -0.433
CH3CH2SH ethanethiol rCH 1.089 1.522 0.433
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
C4H6O2 2,3-Butanedione rCH 1.114 1.535 0.421
Al2 Aluminum diatomic rAlAl 2.701 2.281 -0.420
Al2 Aluminum diatomic rAlAl 2.701 2.281 -0.420
CH3CHCHCH3 2-Butene, (Z)- rCC 1.506 1.092 -0.414
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.526 0.413
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.523 0.410
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.087 -0.409
C5H6 Cyclopropylacetylene rCC 1.422 1.818 0.396
NH3NH3 Ammonia Dimer rCC 1.394 1.003 -0.391
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.498 0.387
NH3NH3 Ammonia Dimer rCC 1.389 1.008 -0.381
NH3NH3 Ammonia Dimer rCC 1.394 1.014 -0.380
NH3NH3 Ammonia Dimer rCC 1.389 1.015 -0.374
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.404 0.317
C5H6 Cyclopropylacetylene rCC 1.503 1.818 0.315
C3H3NO Oxazole rCH 1.075 1.387 0.312
C4H8O2 1,3-Dioxane rCH 1.095 1.394 0.299
CH3CH2SH ethanethiol rCS 1.820 1.522 -0.298
C4H8O2 Ethyl acetate rCO 1.203 1.501 0.298
CH3CH2SH ethanethiol rCS 1.820 1.523 -0.297
CH3CH2SH ethanethiol rCC 1.528 1.825 0.297
CH3CH2SH ethanethiol rCC 1.528 1.821 0.293
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.508 0.283
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.517 -0.279
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.518 -0.278
Al2 Aluminum diatomic rAlAl 2.701 2.968 0.266
CH3CHCHCH3 2-Butene, (E)- rCC 1.347 1.086 -0.261
FO2 Dioxygen monofluoride rFO 1.649 1.393 -0.256
CH3CHCHCH3 2-Butene, (Z)- rCC 1.346 1.092 -0.254
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.272 0.232
N2O3 Dinitrogen trioxide rNN 1.864 1.658 -0.206
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.530 1.337 -0.193
Si2 Silicon diatomic rSiSi 2.246 2.062 -0.184
K2 Potassium dimer rKK 3.905 4.079 0.174
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.078 -0.162
Cu2 Copper dimer rCuCu 2.220 2.068 -0.152
CaH Calcium monohydride rHCa 2.003 2.150 0.147
CaH Calcium monohydride rHCa 2.003 2.150 0.147
CaCl calcium monochloride rClCa 2.437 2.569 0.132
CH3CH2O Ethoxy radical rCC 1.521 1.390 -0.131
ClF3 Chlorine trifluoride rFCl 1.597 1.717 0.120
ClF3 Chlorine trifluoride rFCl 1.597 1.717 0.120
NO3 Nitrogen trioxide rNO 1.238 1.355 0.118
C3H3NO Oxazole rCN 1.395 1.281 -0.115
C12H8 biphenylene rCC 1.524 1.412 -0.112
C5H8O Cyclopentanone rCH 1.095 1.202 0.107
CuO Copper Monoxide rCuO 1.724 1.620 -0.105
AlN Aluminum nitride rNAl 1.786 1.682 -0.104
LiK Lithium Potassium rLiK 3.270 3.373 0.103
KH Potassium hydride rHK 2.243 2.342 0.100
CaOH Calcium monohydroxide rOCa 1.976 2.072 0.096
SiP Silicon monophosphide rSiP 2.078 1.986 -0.091
CH3CHNOH Acetaldoxime rCN 1.276 1.366 0.090
BC boron monocarbide rBC 1.491 1.405 -0.086
Na2 Sodium diatomic rNaNa 3.079 3.164 0.085
Si2 Silicon diatomic rSiSi 2.246 2.161 -0.085
He2+ helium dimer cation rHeHe 1.081 1.163 0.082
HNO2 Nitrous acid rNO 1.442 1.360 -0.082
FNO3 Fluorine nitrate rNO 1.507 1.428 -0.079
KCl Potassium Chloride rKCl 2.667 2.744 0.078
CaF Calcium monofluoride rFCa 1.967 2.040 0.073
CHCCH2CH3 1-Butyne rCC 1.457 1.530 0.073
LiO lithium oxide rLiO 1.688 1.616 -0.072
C12H8 biphenylene rCC 1.432 1.503 0.071
FNO Nitrosyl fluoride rNF 1.512 1.442 -0.070
C2 Carbon diatomic rCC 1.243 1.313 0.070
C2 Carbon diatomic rCC 1.243 1.313 0.070
CO Carbon monoxide rCO 1.128 1.196 0.068
CuF Copper monofluoride rCuF 1.745 1.677 -0.068
S2Cl2 Disulfur dichloride rSS 1.931 1.997 0.066
B2 Boron diatomic rBB 1.590 1.525 -0.065
B2 Boron diatomic rBB 1.590 1.525 -0.065
NaLi lithium sodium rLiNa 2.889 2.953 0.064
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.337 -0.063
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.517 -0.063
SO2Cl2 Sulfuryl chloride rSCl 2.076 2.013 -0.063
Li2 Lithium diatomic rLiLi 2.673 2.734 0.061
Li2 Lithium diatomic rLiLi 2.673 2.734 0.061
Ne2+ Neon dimer cation rNeNe 1.765 1.706 -0.059
LiH Lithium Hydride rLiH 1.595 1.653 0.059
GaCl3 Gallium trichloride rClGa 2.180 2.127 -0.053
C5H10 2-Pentene, (E)- rCC 1.576 1.523 -0.053
BHCl2 Borane, dichloro- rBH 1.130 1.183 0.053
BrO Bromine monoxide rOBr 1.718 1.771 0.053
HCF Fluoromethylene rCH 1.138 1.086 -0.052
NaH sodium hydride rNaH 1.887 1.938 0.051
FO2 Dioxygen monofluoride rOO 1.200 1.251 0.051
C2Cl2 dichloroacetylene rCC 1.246 1.195 -0.051
KBr Potassium Bromide rKBr 2.821 2.871 0.051
C3H8O2 1,3-Propanediol rCH 1.140 1.090 -0.050
120 molecules.