return to home page Computational Chemistry Comparison and Benchmark DataBase Release 18 (October 2016) 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 B3PW91/6-31G(2df,p)

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.312 -107.188
C5H8 1,4-Pentadiene rCH 1.110 5.576 4.466
C5H8 1,4-Pentadiene rCC 1.511 4.743 3.232
C5H8 1,4-Pentadiene rCC 1.339 3.549 2.210
Ar2 Argon dimer rArAr 3.758 4.916 1.158
CH3CH2SH ethanethiol rCH 1.095 1.829 0.734
CH3CH2SH ethanethiol rCH 1.095 1.825 0.730
Ne2 Neon dimer rNeNe 3.100 2.563 -0.537
C3H6O 2-Propen-1-ol rOH 0.960 1.496 0.536
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.093 -0.447
Be2 Beryllium diatomic rBeBe 2.460 2.015 -0.445
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.535 0.444
CH3CH2SH ethanethiol rCH 1.089 1.523 0.434
C4H6O2 2,3-Butanedione rCH 1.114 1.547 0.433
CH3CH2SH ethanethiol rCH 1.089 1.521 0.432
CH3CH2SH ethanethiol rCH 1.092 1.523 0.431
CH3CH2SH ethanethiol rCH 1.092 1.521 0.429
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.094 -0.428
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.518 0.426
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.529 0.416
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.525 0.412
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.094 -0.402
NH3NH3 Ammonia Dimer rCC 1.394 1.003 -0.391
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.494 0.383
NH3NH3 Ammonia Dimer rCC 1.389 1.010 -0.379
NH3NH3 Ammonia Dimer rCC 1.394 1.015 -0.379
GaP Gallium monophosphide rPGa 2.450 2.073 -0.377
GaP Gallium monophosphide rPGa 2.450 2.073 -0.377
GaP Gallium monophosphide rPGa 2.450 2.073 -0.377
GaP Gallium monophosphide rPGa 2.450 2.073 -0.377
NH3NH3 Ammonia Dimer rCC 1.389 1.018 -0.371
Al2 Aluminum diatomic rAlAl 2.701 3.031 0.330
AlP Aluminum monophosphide rAlP 2.400 2.077 -0.323
AlP Aluminum monophosphide rAlP 2.400 2.077 -0.323
AlP Aluminum monophosphide rAlP 2.400 2.077 -0.323
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.400 0.313
C3H3NO Oxazole rCH 1.075 1.385 0.310
Mg2 Magnesium diatomic rMgMg 3.891 3.583 -0.307
Mg2 Magnesium diatomic rMgMg 3.891 3.583 -0.307
C4H8O2 Ethyl acetate rCO 1.203 1.506 0.303
C4H8O2 1,3-Dioxane rCH 1.095 1.397 0.302
CH3CH2SH ethanethiol rCC 1.528 1.829 0.301
CH3CH2SH ethanethiol rCS 1.820 1.521 -0.299
CH3CH2SH ethanethiol rCS 1.820 1.523 -0.297
CH3CH2SH ethanethiol rCC 1.528 1.825 0.297
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.517 0.292
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.518 -0.278
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.519 -0.277
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.277 0.237
GaP Gallium monophosphide rPGa 2.450 2.218 -0.232
GaP Gallium monophosphide rPGa 2.450 2.218 -0.232
GaP Gallium monophosphide rPGa 2.450 2.218 -0.232
GaP Gallium monophosphide rPGa 2.450 2.218 -0.232
Al2 Aluminum diatomic rAlAl 2.701 2.481 -0.220
Al2 Aluminum diatomic rAlAl 2.701 2.481 -0.220
Cu2 Copper dimer rCuCu 2.220 2.014 -0.205
Si2 Silicon diatomic rSiSi 2.246 2.055 -0.191
AlP Aluminum monophosphide rAlP 2.400 2.212 -0.188
AlP Aluminum monophosphide rAlP 2.400 2.212 -0.188
AlP Aluminum monophosphide rAlP 2.400 2.212 -0.188
AlP Aluminum monophosphide rAlP 2.260 2.077 -0.183
AlP Aluminum monophosphide rAlP 2.260 2.077 -0.183
AlP Aluminum monophosphide rAlP 2.260 2.077 -0.183
GaP Gallium monophosphide rPGa 2.250 2.073 -0.177
GaP Gallium monophosphide rPGa 2.250 2.073 -0.177
GaP Gallium monophosphide rPGa 2.250 2.073 -0.177
GaP Gallium monophosphide rPGa 2.250 2.073 -0.177
GaP Gallium monophosphide rPGa 2.240 2.073 -0.167
GaP Gallium monophosphide rPGa 2.240 2.073 -0.167
GaP Gallium monophosphide rPGa 2.240 2.073 -0.167
GaP Gallium monophosphide rPGa 2.240 2.073 -0.167
CH3CH2O Ethoxy radical rCC 1.521 1.358 -0.163
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.082 -0.158
AlP Aluminum monophosphide rAlP 2.220 2.077 -0.143
AlP Aluminum monophosphide rAlP 2.220 2.077 -0.143
AlP Aluminum monophosphide rAlP 2.220 2.077 -0.143
ClF3 Chlorine trifluoride rFCl 1.597 1.730 0.133
ClF3 Chlorine trifluoride rFCl 1.597 1.730 0.133
LiK Lithium Potassium rLiK 3.270 3.390 0.120
AlN Aluminum nitride rNAl 1.786 1.667 -0.119
K2 Potassium dimer rKK 3.905 4.023 0.118
GaP Gallium monophosphide rPGa 2.110 2.218 0.108
GaP Gallium monophosphide rPGa 2.110 2.218 0.108
GaP Gallium monophosphide rPGa 2.110 2.218 0.108
GaP Gallium monophosphide rPGa 2.110 2.218 0.108
C5H8O Cyclopentanone rCH 1.095 1.203 0.108
C3H3NO Oxazole rCN 1.395 1.290 -0.105
C12H8 biphenylene rCC 1.524 1.420 -0.104
C12H8 biphenylene rCC 1.524 1.420 -0.104
FO2 Dioxygen monofluoride rFO 1.649 1.549 -0.100
SiP Silicon monophosphide rSiP 2.078 1.980 -0.097
CuO Copper Monoxide rCuO 1.724 1.629 -0.095
CuCl Copper monochloride rCuCl 2.051 1.959 -0.093
Si2 Silicon diatomic rSiSi 2.246 2.154 -0.092
CuF Copper monofluoride rCuF 1.745 1.658 -0.087
SiC silicon monocarbide rCSi 1.722 1.639 -0.083
SiC silicon monocarbide rCSi 1.722 1.639 -0.083
CaH Calcium monohydride rHCa 2.003 2.084 0.081
CaH Calcium monohydride rHCa 2.003 2.084 0.081
LiO lithium oxide rLiO 1.688 1.608 -0.080
LiO lithium oxide rLiO 1.688 1.608 -0.080
Li2 Lithium diatomic rLiLi 2.673 2.753 0.080
Li2 Lithium diatomic rLiLi 2.673 2.753 0.080
CHCCH2CH3 1-Butyne rCC 1.457 1.534 0.077
CO Carbon monoxide rCO 1.128 1.204 0.076
CaCl calcium monochloride rClCa 2.437 2.510 0.074
BC boron monocarbide rBC 1.491 1.420 -0.071
C12H8 biphenylene rCC 1.432 1.503 0.071
C12H8 biphenylene rCC 1.432 1.503 0.071
GaCl3 Gallium trichloride rClGa 2.180 2.111 -0.069
B2 Boron diatomic rBB 1.590 1.523 -0.067
B2 Boron diatomic rBB 1.590 1.523 -0.067
C2 Carbon diatomic rCC 1.243 1.309 0.066
C2 Carbon diatomic rCC 1.243 1.309 0.066
As4 Arsenic tetramer rAsAs 2.435 2.372 -0.063
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.518 -0.062
He2+ helium dimer cation rHeHe 1.081 1.141 0.060
GaAs Gallium arsenide rGaAs 2.530 2.470 -0.060
CH3CHNOH Acetaldoxime rCC 1.550 1.490 -0.060
Ne2+ Neon dimer cation rNeNe 1.765 1.824 0.059
BN boron nitride rBN 1.325 1.268 -0.057
BN boron nitride rBN 1.325 1.268 -0.057
BrNO Nitrosyl bromide rNBr 2.140 2.083 -0.057
CH3CHNOH Acetaldoxime rCC 1.550 1.493 -0.057
BHCl2 Borane, dichloro- rBH 1.130 1.187 0.057
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.344 -0.056
GaAs Gallium arsenide rGaAs 2.530 2.475 -0.055
B2 Boron diatomic rBB 1.590 1.643 0.053
B2 Boron diatomic rBB 1.590 1.643 0.053
C5H10 2-Pentene, (E)- rCC 1.576 1.524 -0.052
BeCl2 Beryllium chloride rBeCl 1.750 1.800 0.050
131 molecules.