return to home page Computational Chemistry Comparison and Benchmark DataBase Release 19 (April 2018) 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 CISD/6-31G*

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.014 -0.380
NH3NH3 Ammonia Dimer rCC 1.389 1.015 -0.374
CH3CHNOH Acetaldoxime rOH 0.956 3.051 2.095
CH3CHNOH Acetaldoxime rCH 1.085 2.071 0.986
CH3CHNOH Acetaldoxime rNO 1.408 2.257 0.849
CH3CHCHCH3 2-Butene, (Z)- rCC 1.506 1.092 -0.414
CH3CHCHCH3 2-Butene, (Z)- rCC 1.346 1.092 -0.254
CH3CHCHCH3 2-Butene, (E)- rCC 1.508 3.045 1.537
CH3CHCHCH3 2-Butene, (E)- rCC 1.347 1.086 -0.261
CaO Calcium monoxide rOCa 1.822 2.083 0.261
C3H4 cyclopropene rCH 1.088 2.478 1.390
C3H4 cyclopropene rCH 1.072 2.308 1.236
HNCS Isothiocyanic acid rCN 1.207 1.576 0.369
HNCS Isothiocyanic acid rCS 1.567 1.198 -0.369
CH3SO2NH2 methanesulfonamide rCN 1.207 1.662 0.455
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560 2.290 0.730
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.530 1.337 -0.193
C5H6 Cyclopropylacetylene rCC 1.527 3.107 1.580
C5H6 Cyclopropylacetylene rCH 1.055 2.210 1.155
C5H6 Cyclopropylacetylene rCC 1.211 2.222 1.011
C5H6 Cyclopropylacetylene rCC 1.422 1.818 0.396
C5H6 Cyclopropylacetylene rCC 1.503 1.818 0.315
CaBr Calcium monobromide rCaBr 2.594 2.712 0.118
N2O3 Dinitrogen trioxide rNN 1.864 1.658 -0.206
LiK Lithium Potassium rLiK 3.270 3.373 0.103
GaP Gallium monophosphide rPGa 2.450 2.249 -0.201
Ne2 Neon dimer rNeNe 3.100 2.605 -0.495
Cu2 Copper dimer rCuCu 2.220 2.068 -0.152
Ar2 Argon dimer rArAr 3.758 4.237 0.479
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.272 0.232
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.078 -0.162
CrH Chromium hydride rHCr 1.655 1.806 0.151
Be2 Beryllium diatomic rBeBe 2.460 4.442 1.982
CaH Calcium monohydride rCaH 2.003 2.150 0.147
FO2 Dioxygen monofluoride rFO 1.649 1.393 -0.256
CaCl calcium monochloride rClCa 2.437 2.569 0.132
CaS Calcium sulfide rSCa 2.318 2.508 0.191
HBO Boron hydride oxide rBO 1.200 2.376 1.176
AlP Aluminum monophosphide rAlP 2.220 2.084 -0.136
K2 Potassium dimer rKK 3.905 4.079 0.174
Mg2 Magnesium diatomic rMgMg 3.891 4.807 0.917
Al2 Aluminum diatomic rAlAl 2.701 2.281 -0.420
ClS2 Sulfur chloride rSS 1.906 3.478 1.572
CaC Calcium monocarbide rCCa 2.302 2.410 0.109
44 molecules.