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 MP2/TZVP

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.012 -0.382
NH3NH3 Ammonia Dimer rCC 1.389 1.013 -0.376
H2ONH3 Water Ammonia Dimer rNH 2.983 1.965 -1.018
C3H8O2 Propylene glycol rCO 1.420 2.711 1.291
C3H8O2 Propylene glycol rCC 1.540 2.648 1.108
C3H8O2 Propylene glycol rOH 1.000 1.512 0.512
C3H8O2 Propylene glycol rCH 1.095 0.964 -0.131
C4H4N2O2 Uracil rNH 0.836 1.007 0.171
C4H4N2O2 Uracil rCH 0.931 1.077 0.146
C4H4N2O2 Uracil rNH 0.877 1.011 0.134
C4H4N2O2 Uracil rCH 0.957 1.081 0.124
CH3CHSHCH3 2-Propanethiol rSH 1.345 1.113 -0.232
CH3CHSHCH3 2-Propanethiol rCS 1.849 1.737 -0.112
C(CH3)3NH2 2-Propanamine, 2-methyl- rCC 1.532 3.455 1.923
C(CH3)3NH2 2-Propanamine, 2-methyl- rCH 1.115 2.497 1.382
C(CH3)3NH2 2-Propanamine, 2-methyl- rCN 1.492 2.166 0.674
C(CH3)3NH2 2-Propanamine, 2-methyl- rNH 1.048 1.471 0.423
C4H10O Ethanol, 1,1-dimethyl- rCH 1.117 2.423 1.306
C4H10O Ethanol, 1,1-dimethyl- rCO 1.446 2.165 0.719
C3H7SH 1-Propanethiol rSH 1.336 1.125 -0.211
C4H8S Thiophene, tetrahydro- rCC 1.532 3.285 1.753
C4H8S Thiophene, tetrahydro- rCH 1.117 1.840 0.723
C4H8S Thiophene, tetrahydro- rCS 1.835 2.153 0.318
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.051 -0.349
CH2SHCH2SH 1,2-Ethanedithiol rCS 1.819 1.668 -0.151
CaO Calcium monoxide rOCa 1.822 2.086 0.263
KOH Potassium hydroxide rOK 2.212 2.375 0.164
HNCS Isothiocyanic acid rCN 1.207 1.574 0.367
HNCS Isothiocyanic acid rCS 1.567 1.208 -0.358
CH3SO2NH2 methanesulfonamide rCN 1.207 1.691 0.484
C2H6N2O2 Dimethylnitroamine rNO 1.223 1.329 0.106
C4H5N Cyclopropanecarbonitrile rCC 1.513 1.627 0.114
KCl Potassium Chloride rKCl 2.667 2.892 0.226
ClFO3 Perchloryl fluoride rFCl 1.598 1.717 0.119
KH Potassium hydride rKH 2.243 2.377 0.134
KBr Potassium Bromide rKBr 2.821 3.013 0.192
KF Potassium Fluoride rKF 2.171 2.350 0.179
CaBr Calcium monobromide rCaBr 2.594 2.802 0.209
LiK Lithium Potassium rLiK 3.270 3.483 0.213
NO3 Nitrogen trioxide rNO 1.238 1.394 0.157
NaK Sodium Potassium rNaK 3.589 3.704 0.115
GaP Gallium monophosphide rPGa 2.450 2.219 -0.231
CaOH Calcium monohydroxide rOCa 1.976 2.177 0.201
Ne2 Neon dimer rNeNe 3.100 3.310 0.210
Ar2 Argon dimer rArAr 3.758 4.232 0.474
CaF Calcium monofluoride rFCa 1.967 2.477 0.510
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.271 0.231
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.084 -0.156
CaH Calcium monohydride rCaH 2.003 2.160 0.158
FO2 Dioxygen monofluoride rFO 1.649 2.623 0.974
CaCl calcium monochloride rClCa 2.437 2.650 0.214
FSN Thiazyl fluoride rFS 1.643 1.754 0.111
CaS Calcium sulfide rSCa 2.318 2.591 0.274
AlP Aluminum monophosphide rAlP 2.220 2.059 -0.161
Na2 Sodium diatomic rNaNa 3.079 3.226 0.147
K2 Potassium dimer rKK 3.905 4.184 0.279
Mg2 Magnesium diatomic rMgMg 3.891 6.071 2.181
ONNO NO dimer rNN 2.236 2.040 -0.196
CaC Calcium monocarbide rCCa 2.302 2.495 0.193
59 molecules.