return to home page Computational Chemistry Comparison and Benchmark DataBase Release 17b (September 2015) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated; Geometry; Bad Calculations; Bad Calculated Bond Lengths OR Resources; Bad Calculations; Geometry; Bad Calculated Bond Lengths

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/6-31G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
CH3CH2SH ethanethiol rCH 1.092 3.735 2.643
Be2 Beryllium diatomic rBeBe 2.460 4.644 2.184
H2SO4 Sulfuric acid rOH 0.970 2.851 1.881
ClS2 Sulfur chloride rSS 1.906 3.511 1.605
Mg2 Magnesium diatomic rMgMg 3.891 2.595 -1.296
Mg2 Magnesium diatomic rMgMg 3.891 2.595 -1.296
HBO Boron hydride oxide rBO 1.200 2.389 1.189
CH3CH2SH ethanethiol rSH 1.322 2.426 1.104
CH3CH2SH ethanethiol rSH 1.322 2.426 1.104
CH3CH2SH ethanethiol rSH 1.336 2.426 1.090
CH3CH2SH ethanethiol rSH 1.336 2.426 1.090
CH3CH2SH ethanethiol rCH 1.090 2.176 1.086
CH3CH2SH ethanethiol rCH 1.091 2.176 1.085
VO Vanadium monoxide rVO 1.589 0.767 -0.822
CH3CH2SH ethanethiol rCH 1.095 1.832 0.737
CH3CH2SH ethanethiol rCH 1.095 1.831 0.736
CH3CH2SH ethanethiol rCH 1.095 1.828 0.733
Be2 Beryllium diatomic rBeBe 2.460 1.800 -0.660
C3H6O 2-Propen-1-ol rOH 0.960 1.500 0.540
Ne2 Neon dimer rNeNe 3.100 2.599 -0.501
Ar2 Argon dimer rArAr 3.758 4.215 0.457
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.094 -0.446
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.536 0.445
Be2 Beryllium diatomic rBeBe 2.460 2.021 -0.439
CH3CH2SH ethanethiol rCH 1.089 1.527 0.438
CH3CH2SH ethanethiol rCH 1.089 1.527 0.438
CH3CH2SH ethanethiol rCH 1.089 1.526 0.437
CH3CH2SH ethanethiol rCH 1.092 1.527 0.435
CH3CH2SH ethanethiol rCH 1.092 1.527 0.435
CH3CH2SH ethanethiol rCH 1.092 1.526 0.434
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.522 0.430
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.522 0.430
C4H6O2 2,3-Butanedione rCH 1.114 1.542 0.428
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.096 -0.426
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.531 0.418
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.528 0.415
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.095 -0.401
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.504 0.393
NH3NH3 Ammonia Dimer rCC 1.394 1.009 -0.385
NH3NH3 Ammonia Dimer rCC 1.389 1.013 -0.376
NH3NH3 Ammonia Dimer rCC 1.394 1.021 -0.373
NH3NH3 Ammonia Dimer rCC 1.389 1.021 -0.368
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.416 0.329
C3H3NO Oxazole rCH 1.075 1.397 0.322
C4H8O2 1,3-Dioxane rCH 1.095 1.409 0.314
CH3CHF2 Ethane, 1,1-difluoro- rCF 1.364 1.672 0.308
C4H8O2 Ethyl acetate rCO 1.203 1.508 0.305
CH3CH2SH ethanethiol rCC 1.528 1.832 0.304
CH3CH2SH ethanethiol rCC 1.528 1.831 0.303
CH3CH2SH ethanethiol rCC 1.528 1.828 0.300
CH3CH2SH ethanethiol rCS 1.820 1.526 -0.294
CH3CH2SH ethanethiol rCS 1.820 1.527 -0.293
CH3CH2SH ethanethiol rCS 1.820 1.527 -0.293
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.517 0.292
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.522 -0.274
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.523 -0.273
Al2 Aluminum diatomic rAlAl 2.701 2.962 0.261
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.271 0.231
Al2 Aluminum diatomic rAlAl 2.701 2.497 -0.204
Al2 Aluminum diatomic rAlAl 2.701 2.497 -0.204
K2 Potassium dimer rKK 3.905 4.096 0.191
B2 Boron diatomic rBB 1.590 1.407 -0.183
Si2 Silicon diatomic rSiSi 2.246 2.083 -0.163
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.082 -0.158
ClF3 Chlorine trifluoride rFCl 1.597 1.750 0.153
ClF3 Chlorine trifluoride rFCl 1.597 1.750 0.153
CaH Calcium monohydride rHCa 2.003 2.152 0.150
CaH Calcium monohydride rHCa 2.003 2.152 0.150
CaCl calcium monochloride rClCa 2.437 2.569 0.132
CuCl Copper monochloride rCuCl 2.051 2.183 0.132
CH3CH2O Ethoxy radical rCC 1.521 1.392 -0.129
C5H8O Cyclopentanone rCH 1.095 1.218 0.123
PF3 Phosphorus trifluoride rFP 1.561 1.677 0.116
KH Potassium hydride rHK 2.243 2.347 0.104
NF3 Nitrogen trifluoride rNF 1.365 1.468 0.103
N2O3 Dinitrogen trioxide rNN 1.864 1.761 -0.103
LiK Lithium Potassium rLiK 3.270 3.371 0.101
C3H3NO Oxazole rCN 1.395 1.295 -0.100
CuO Copper Monoxide rCuO 1.724 1.625 -0.100
CaOH Calcium monohydroxide rOCa 1.976 2.075 0.099
C12H8 biphenylene rCC 1.524 1.426 -0.098
CO Carbon monoxide rCO 1.128 1.223 0.095
Na2 Sodium diatomic rNaNa 3.079 3.164 0.085
C3H4O Cyclopropanone rCO 1.191 1.275 0.084
He2+ helium dimer cation rHeHe 1.081 1.163 0.082
CHCl3 Chloroform rCCl 1.762 1.681 -0.081
C12H8 biphenylene rCC 1.432 1.513 0.081
C2 Carbon diatomic rCC 1.243 1.322 0.079
C2 Carbon diatomic rCC 1.243 1.322 0.079
CHCCH2CH3 1-Butyne rCC 1.457 1.535 0.078
CaF Calcium monofluoride rFCa 1.967 2.044 0.077
KCl Potassium Chloride rKCl 2.667 2.743 0.077
FNO Nitrosyl fluoride rNF 1.512 1.439 -0.073
C3H4O Cyclopropanone rCH 1.086 1.013 -0.073
SiP Silicon monophosphide rSiP 2.078 2.005 -0.072
LiO lithium oxide rLiO 1.688 1.619 -0.069
LiO lithium oxide rLiO 1.688 1.619 -0.069
S2Cl2 Disulfur dichloride rSS 1.931 1.999 0.068
AlN Aluminum nitride rNAl 1.786 1.719 -0.068
SF Monosulfur monofluoride rSF 1.599 1.666 0.066
BN boron nitride rBN 1.325 1.259 -0.066
BN boron nitride rBN 1.325 1.259 -0.066
PCl3 Phosphorus trichloride rPCl 2.043 1.978 -0.065
NaLi lithium sodium rLiNa 2.889 2.953 0.064
BrO Bromine monoxide rOBr 1.718 1.781 0.063
B2 Boron diatomic rBB 1.590 1.527 -0.063
B2 Boron diatomic rBB 1.590 1.527 -0.063
Li2 Lithium diatomic rLiLi 2.673 2.734 0.061
Li2 Lithium diatomic rLiLi 2.673 2.734 0.061
LiH Lithium Hydride rLiH 1.595 1.653 0.059
LiH Lithium Hydride rLiH 1.595 1.653 0.059
BHCl2 Borane, dichloro- rBH 1.130 1.188 0.058
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.523 -0.057
Ne2+ Neon dimer cation rNeNe 1.765 1.710 -0.055
BrCl Bromine monochloride rClBr 2.136 2.190 0.054
HClO4 perchloric acid rOCl 1.404 1.458 0.054
LiH Lithium Hydride rLiH 1.595 1.649 0.054
ClF3 Chlorine trifluoride rFCl 1.697 1.750 0.053
ClF3 Chlorine trifluoride rFCl 1.697 1.750 0.053
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.348 -0.052
CH3CHNOH Acetaldoxime rCC 1.550 1.498 -0.052
C4H6 Methylenecyclopropane rCH 1.088 1.036 -0.052
MgO magnesium oxide rMgO 1.749 1.801 0.052
TiCl Titanium Monochloride rClTi 2.265 2.317 0.052
OClO Chlorine dioxide rClO 1.470 1.521 0.051
OClO Chlorine dioxide rClO 1.470 1.521 0.051
NaH sodium hydride rNaH 1.887 1.938 0.051
NaH sodium hydride rNaH 1.887 1.938 0.051
ClS2 Sulfur chloride rSCl 2.071 2.020 -0.051
CH3CHNOH Acetaldoxime rCC 1.550 1.499 -0.051
TiO Titanium monoxide rO=Ti 1.620 1.670 0.050
131 molecules.