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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/6-31G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.322 -107.178
Be2 Beryllium diatomic rBeBe 2.460 4.952 2.492
CH3CH2OH Ethanol rOH 0.971 3.336 2.365
CH3NHCH3 Dimethylamine rCH 1.084 3.364 2.280
MgOH magnesium hydroxide rOH 0.940 2.621 1.681
MgOH magnesium hydroxide rOH 0.940 2.621 1.681
CH3CH2NH2 Ethylamine rNH 1.052 2.692 1.640
LiOH lithium hydroxide rOH 0.969 2.558 1.589
C3H4 cyclopropene rCH 1.088 2.492 1.404
Mg2 Magnesium diatomic rMgMg 3.891 2.590 -1.300
Mg2 Magnesium diatomic rMgMg 3.891 2.590 -1.300
C3H4 cyclopropene rCH 1.072 2.319 1.247
HBO Boron hydride oxide rBO 1.200 2.385 1.185
HCO Formyl radical rCO 1.198 2.045 0.847
HCO Formyl radical rCO 1.198 2.045 0.847
CH3CH2SH ethanethiol rCH 1.095 1.831 0.736
CH3CH2SH ethanethiol rCH 1.095 1.831 0.736
CH3CH2SH ethanethiol rCH 1.095 1.828 0.733
Na2Cl2 Disodium dichloride rNaCl 2.584 3.257 0.673
Be2 Beryllium diatomic rBeBe 2.460 1.798 -0.662
C3H6O 2-Propen-1-ol rOH 0.960 1.500 0.540
Ne2 Neon dimer rNeNe 3.100 2.601 -0.499
Ar2 Argon dimer rArAr 3.758 4.216 0.458
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.094 -0.446
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.535 0.444
Be2 Beryllium diatomic rBeBe 2.460 2.020 -0.440
CH3CH2SH ethanethiol rCH 1.089 1.527 0.438
CH3CH2SH ethanethiol rCH 1.089 1.527 0.438
CH3CH2SH ethanethiol rCH 1.089 1.525 0.436
CH3CH2SH ethanethiol rCH 1.092 1.527 0.435
CH3CH2SH ethanethiol rCH 1.092 1.527 0.435
CH3CH2SH ethanethiol rCH 1.092 1.525 0.433
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.522 0.430
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.521 0.429
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.096 -0.426
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 1.008 -0.386
NH3NH3 Ammonia Dimer rCC 1.389 1.013 -0.376
NH3NH3 Ammonia Dimer rCC 1.394 1.020 -0.374
NH3NH3 Ammonia Dimer rCC 1.389 1.021 -0.368
GaP Gallium monophosphide rPGa 2.450 2.117 -0.333
GaP Gallium monophosphide rPGa 2.450 2.117 -0.333
GaP Gallium monophosphide rPGa 2.450 2.117 -0.333
GaP Gallium monophosphide rPGa 2.450 2.117 -0.333
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.415 0.328
C3H3NO Oxazole rCH 1.075 1.397 0.321
C4H8O2 1,3-Dioxane rCH 1.095 1.408 0.313
CH3CHF2 Ethane, 1,1-difluoro- rCF 1.364 1.672 0.308
C4H8O2 Ethyl acetate rCO 1.203 1.508 0.305
AlP Aluminum monophosphide rAlP 2.400 2.096 -0.304
AlP Aluminum monophosphide rAlP 2.400 2.096 -0.304
AlP Aluminum monophosphide rAlP 2.400 2.096 -0.304
CH3CH2SH ethanethiol rCC 1.528 1.831 0.303
CH3CH2SH ethanethiol rCC 1.528 1.831 0.303
CH3CH2SH ethanethiol rCC 1.528 1.828 0.300
CH3CH2SH ethanethiol rCS 1.820 1.525 -0.295
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
Al2 Aluminum diatomic rAlAl 2.701 2.961 0.260
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.270 0.230
Al2 Aluminum diatomic rAlAl 2.701 2.496 -0.205
Al2 Aluminum diatomic rAlAl 2.701 2.496 -0.205
GaP Gallium monophosphide rPGa 2.450 2.255 -0.195
GaP Gallium monophosphide rPGa 2.450 2.255 -0.195
GaP Gallium monophosphide rPGa 2.450 2.255 -0.195
GaP Gallium monophosphide rPGa 2.450 2.255 -0.195
K2 Potassium dimer rKK 3.905 4.097 0.192
B2 Boron diatomic rBB 1.590 1.406 -0.184
Si2 Silicon diatomic rSiSi 2.246 2.079 -0.167
AlP Aluminum monophosphide rAlP 2.400 2.236 -0.164
AlP Aluminum monophosphide rAlP 2.400 2.236 -0.164
AlP Aluminum monophosphide rAlP 2.400 2.236 -0.164
AlP Aluminum monophosphide rAlP 2.260 2.096 -0.164
AlP Aluminum monophosphide rAlP 2.260 2.096 -0.164
AlP Aluminum monophosphide rAlP 2.260 2.096 -0.164
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.082 -0.158
CaH Calcium monohydride rHCa 2.003 2.152 0.149
ClF3 Chlorine trifluoride rFCl 1.597 1.744 0.147
ClF3 Chlorine trifluoride rFCl 1.597 1.744 0.147
GaP Gallium monophosphide rPGa 2.110 2.255 0.145
GaP Gallium monophosphide rPGa 2.110 2.255 0.145
GaP Gallium monophosphide rPGa 2.110 2.255 0.145
GaP Gallium monophosphide rPGa 2.110 2.255 0.145
FO2 Dioxygen monofluoride rFO 1.649 1.511 -0.138
GaP Gallium monophosphide rPGa 2.250 2.117 -0.133
GaP Gallium monophosphide rPGa 2.250 2.117 -0.133
GaP Gallium monophosphide rPGa 2.250 2.117 -0.133
GaP Gallium monophosphide rPGa 2.250 2.117 -0.133
CH3CH2O Ethoxy radical rCC 1.521 1.392 -0.129
AlP Aluminum monophosphide rAlP 2.220 2.096 -0.124
AlP Aluminum monophosphide rAlP 2.220 2.096 -0.124
AlP Aluminum monophosphide rAlP 2.220 2.096 -0.124
GaP Gallium monophosphide rPGa 2.240 2.117 -0.123
GaP Gallium monophosphide rPGa 2.240 2.117 -0.123
GaP Gallium monophosphide rPGa 2.240 2.117 -0.123
GaP Gallium monophosphide rPGa 2.240 2.117 -0.123
C5H8O Cyclopentanone rCH 1.095 1.216 0.121
N2O3 Dinitrogen trioxide rNN 1.864 1.748 -0.116
PF3 Phosphorus trifluoride rFP 1.561 1.676 0.115
CuO Copper Monoxide rCuO 1.724 1.618 -0.106
KH Potassium hydride rHK 2.243 2.348 0.105
LiK Lithium Potassium rLiK 3.270 3.371 0.101
C3H3NO Oxazole rCN 1.395 1.294 -0.101
NF3 Nitrogen trifluoride rNF 1.365 1.465 0.101
C12H8 biphenylene rCC 1.524 1.425 -0.099
C12H8 biphenylene rCC 1.524 1.425 -0.099
NO3 Nitrogen trioxide rNO 1.238 1.336 0.098
CaOH Calcium monohydroxide rOCa 1.976 2.074 0.098
AlN Aluminum nitride rNAl 1.786 1.692 -0.095
CO Carbon monoxide rCO 1.128 1.220 0.092
Na2 Sodium diatomic rNaNa 3.079 3.164 0.085
C3H4O Cyclopropanone rCO 1.191 1.274 0.083
CHCl3 Chloroform rCCl 1.762 1.681 -0.081
C12H8 biphenylene rCC 1.432 1.513 0.081
C12H8 biphenylene rCC 1.432 1.513 0.081
SiP Silicon monophosphide rSiP 2.078 1.998 -0.079
FNO Nitrosyl fluoride rNF 1.512 1.434 -0.078
CHCCH2CH3 1-Butyne rCC 1.457 1.535 0.078
KCl Potassium Chloride rKCl 2.667 2.743 0.077
C2 Carbon diatomic rCC 1.243 1.319 0.076
C2 Carbon diatomic rCC 1.243 1.319 0.076
Si2 Silicon diatomic rSiSi 2.246 2.171 -0.075
C3H4O Cyclopropanone rCH 1.086 1.013 -0.073
LiO lithium oxide rLiO 1.688 1.617 -0.071
LiO lithium oxide rLiO 1.688 1.617 -0.071
TiH Titanium monohydride rHTi 1.785 1.854 0.069
S2Cl2 Disulfur dichloride rSS 1.931 1.999 0.068
CuF Copper monofluoride rCuF 1.745 1.678 -0.067
PCl3 Phosphorus trichloride rPCl 2.043 1.978 -0.065
SiC silicon monocarbide rCSi 1.722 1.657 -0.065
SiC silicon monocarbide rCSi 1.722 1.657 -0.065
NaLi lithium sodium rLiNa 2.889 2.953 0.064
B2 Boron diatomic rBB 1.590 1.526 -0.064
B2 Boron diatomic rBB 1.590 1.526 -0.064
CH3CH2NH2 Ethylamine rCC 1.531 1.470 -0.061
Li2 Lithium diatomic rLiLi 2.673 2.734 0.061
Li2 Lithium diatomic rLiLi 2.673 2.733 0.060
BrO Bromine monoxide rOBr 1.718 1.777 0.059
HNO2 Nitrous acid rNO 1.442 1.383 -0.059
LiH Lithium Hydride rLiH 1.595 1.654 0.059
LiH Lithium Hydride rLiH 1.595 1.654 0.059
BHCl2 Borane, dichloro- rBH 1.130 1.188 0.058
Ne2+ Neon dimer cation rNeNe 1.765 1.710 -0.055
BrCl Bromine monochloride rClBr 2.136 2.190 0.054
LiH Lithium Hydride rLiH 1.595 1.649 0.054
TiCl Titanium Monochloride rClTi 2.265 2.317 0.052
NaH sodium hydride rNaH 1.887 1.939 0.052
NaH sodium hydride rNaH 1.887 1.939 0.052
C4H6 Methylenecyclopropane rCH 1.088 1.036 -0.052
ClFO3 Perchloryl fluoride rFCl 1.598 1.650 0.052
CH3CHNOH Acetaldoxime rCC 1.550 1.499 -0.051
HClO4 perchloric acid rOCl 1.404 1.454 0.050
154 molecules.