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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 CCSD=FULL/6-31G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 4.915 2.455
Mg2 Magnesium diatomic rMgMg 3.891 5.160 1.269
CH3CH2SH ethanethiol rCH 1.095 1.829 0.734
CH3CH2SH ethanethiol rCH 1.095 1.826 0.731
C3H6O 2-Propen-1-ol rOH 0.960 1.499 0.539
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.094 -0.446
Be2 Beryllium diatomic rBeBe 2.460 2.016 -0.444
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.534 0.443
CH3CH2SH ethanethiol rCH 1.089 1.525 0.436
CH3CH2SH ethanethiol rCH 1.089 1.524 0.435
CH3CH2SH ethanethiol rCH 1.092 1.525 0.433
CH3CH2SH ethanethiol rCH 1.092 1.524 0.432
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.520 0.428
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.520 0.428
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.096 -0.426
Ar2 Argon dimer rArAr 3.758 4.182 0.424
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.095 -0.401
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.502 0.391
NH3NH3 Ammonia Dimer rCC 1.394 1.020 -0.374
NH3NH3 Ammonia Dimer rCC 1.394 1.020 -0.374
NH3NH3 Ammonia Dimer rCC 1.389 1.020 -0.369
NH3NH3 Ammonia Dimer rCC 1.389 1.021 -0.368
GaP Gallium monophosphide rPGa 2.450 2.104 -0.346
GaP Gallium monophosphide rPGa 2.450 2.104 -0.346
GaP Gallium monophosphide rPGa 2.450 2.104 -0.346
GaP Gallium monophosphide rPGa 2.450 2.104 -0.346
C3H3NO Oxazole rCH 1.075 1.395 0.320
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.401 0.314
CH3CHF2 Ethane, 1,1-difluoro- rCF 1.364 1.672 0.308
AlP Aluminum monophosphide rAlP 2.400 2.092 -0.308
AlP Aluminum monophosphide rAlP 2.400 2.092 -0.308
AlP Aluminum monophosphide rAlP 2.400 2.092 -0.308
CH3CH2SH ethanethiol rCC 1.528 1.829 0.301
CH3CH2SH ethanethiol rCC 1.528 1.826 0.298
CH3CH2SH ethanethiol rCS 1.820 1.524 -0.296
CH3CH2SH ethanethiol rCS 1.820 1.525 -0.295
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.515 0.290
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.266 0.226
GaP Gallium monophosphide rPGa 2.450 2.244 -0.206
GaP Gallium monophosphide rPGa 2.450 2.244 -0.206
GaP Gallium monophosphide rPGa 2.450 2.244 -0.206
GaP Gallium monophosphide rPGa 2.450 2.244 -0.206
K2 Potassium dimer rKK 3.905 4.097 0.192
AlP Aluminum monophosphide rAlP 2.400 2.232 -0.168
AlP Aluminum monophosphide rAlP 2.400 2.232 -0.168
AlP Aluminum monophosphide rAlP 2.400 2.232 -0.168
AlP Aluminum monophosphide rAlP 2.260 2.092 -0.168
AlP Aluminum monophosphide rAlP 2.260 2.092 -0.168
AlP Aluminum monophosphide rAlP 2.260 2.092 -0.168
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.078 -0.162
CaH Calcium monohydride rHCa 2.003 2.152 0.149
GaP Gallium monophosphide rPGa 2.250 2.104 -0.146
GaP Gallium monophosphide rPGa 2.250 2.104 -0.146
GaP Gallium monophosphide rPGa 2.250 2.104 -0.146
GaP Gallium monophosphide rPGa 2.250 2.104 -0.146
ClF3 Chlorine trifluoride rFCl 1.597 1.741 0.144
ClF3 Chlorine trifluoride rFCl 1.597 1.741 0.144
GaP Gallium monophosphide rPGa 2.240 2.104 -0.136
GaP Gallium monophosphide rPGa 2.240 2.104 -0.136
GaP Gallium monophosphide rPGa 2.240 2.104 -0.136
GaP Gallium monophosphide rPGa 2.240 2.104 -0.136
GaP Gallium monophosphide rPGa 2.110 2.244 0.134
GaP Gallium monophosphide rPGa 2.110 2.244 0.134
GaP Gallium monophosphide rPGa 2.110 2.244 0.134
GaP Gallium monophosphide rPGa 2.110 2.244 0.134
AlP Aluminum monophosphide rAlP 2.220 2.092 -0.128
AlP Aluminum monophosphide rAlP 2.220 2.092 -0.128
AlP Aluminum monophosphide rAlP 2.220 2.092 -0.128
C5H8O Cyclopentanone rCH 1.095 1.215 0.120
PF3 Phosphorus trifluoride rFP 1.561 1.675 0.114
C3H3NO Oxazole rCN 1.395 1.293 -0.102
NF3 Nitrogen trifluoride rNF 1.365 1.465 0.100
C12H8 biphenylene rCC 1.524 1.424 -0.100
C12H8 biphenylene rCC 1.524 1.424 -0.100
C3H4O Cyclopropanone rCO 1.191 1.274 0.083
CHCl3 Chloroform rCCl 1.762 1.680 -0.082
C12H8 biphenylene rCC 1.432 1.511 0.079
C12H8 biphenylene rCC 1.432 1.511 0.079
CHCCH2CH3 1-Butyne rCC 1.457 1.533 0.076
C2 Carbon diatomic rCC 1.243 1.317 0.075
C3H4O Cyclopropanone rCH 1.086 1.013 -0.073
Na2 Sodium diatomic rNaNa 3.079 3.149 0.070
SiC silicon monocarbide rCSi 1.722 1.655 -0.067
B2 Boron diatomic rBB 1.590 1.524 -0.066
PCl3 Phosphorus trichloride rPCl 2.043 1.977 -0.066
LiH Lithium Hydride rLiH 1.595 1.653 0.058
GaCl3 Gallium trichloride rClGa 2.180 2.122 -0.058
BrO Bromine monoxide rOBr 1.718 1.774 0.056
TiH Titanium monohydride rHTi 1.785 1.840 0.055
Ne2+ Neon dimer cation rNeNe 1.765 1.710 -0.055
LiH Lithium Hydride rLiH 1.595 1.648 0.053
CH3CHNOH Acetaldoxime rCC 1.550 1.498 -0.052
Li2 Lithium diatomic rLiLi 2.673 2.725 0.052
C4H6 Methylenecyclopropane rCH 1.088 1.036 -0.052
BrCl Bromine monochloride rClBr 2.136 2.188 0.052
CH3CHNOH Acetaldoxime rCC 1.550 1.499 -0.051
NaH sodium hydride rNaH 1.887 1.937 0.051
97 molecules.