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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 MP2=FULL/6-31G*

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.011 -0.383
NH3NH3 Ammonia Dimer rCC 1.389 1.013 -0.376
H2ONH3 Water Ammonia Dimer rNH 2.983 1.988 -0.995
C2H6O2S Dimethyl sulfone rCS 1.777 1.572 -0.205
C2H6O2S Dimethyl sulfone rSO 1.431 1.630 0.199
CH3CHF2 Ethane, 1,1-difluoro- rCF 1.364 1.672 0.308
C4H10O Ethanol, 1,1-dimethyl- rCH 1.117 2.421 1.304
C4H10O Ethanol, 1,1-dimethyl- rCO 1.446 2.166 0.720
CH3CF3 Ethane, 1,1,1-trifluoro- rCF 1.340 1.664 0.324
CaO Calcium monoxide rOCa 1.822 2.042 0.220
HCO Formyl radical rCH 1.080 1.191 0.111
HNCS Isothiocyanic acid rCN 1.207 1.573 0.366
HNCS Isothiocyanic acid rCS 1.567 1.215 -0.352
CH3SO2NH2 methanesulfonamide rCN 1.207 1.680 0.473
NF3 Nitrogen trifluoride rNF 1.365 1.469 0.104
PF3 Phosphorus trifluoride rFP 1.561 1.676 0.115
CaBr Calcium monobromide rCaBr 2.594 2.708 0.114
LiK Lithium Potassium rLiK 3.270 3.390 0.120
GaP Gallium monophosphide rPGa 2.450 2.206 -0.244
Ne2 Neon dimer rNeNe 3.100 2.589 -0.511
Cu2 Copper dimer rCuCu 2.220 2.017 -0.203
ArH+ Argon hydride cation rArH 1.292 1.441 0.149
Ar2 Argon dimer rArAr 3.758 4.146 0.388
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.260 0.220
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.075 -0.165
CrH Chromium hydride rHCr 1.655 1.783 0.128
Li2 Lithium diatomic rLiLi 2.673 2.773 0.100
Be2 Beryllium diatomic rBeBe 2.460 3.902 1.442
CaH Calcium monohydride rCaH 2.003 2.130 0.128
CaCl calcium monochloride rClCa 2.437 2.559 0.122
CaS Calcium sulfide rSCa 2.318 2.515 0.197
HBO Boron hydride oxide rBO 1.200 2.388 1.188
AlP Aluminum monophosphide rAlP 2.220 2.050 -0.170
K2 Potassium dimer rKK 3.905 4.066 0.161
Mg2 Magnesium diatomic rMgMg 3.891 4.393 0.502
Al2 Aluminum diatomic rAlAl 2.701 2.469 -0.232
CaC Calcium monocarbide rCCa 2.302 2.409 0.108
37 molecules.