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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 mPW1PW91/6-311G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.304 -107.196
CH3CH2SH ethanethiol rCH 1.095 1.829 0.734
CH3CH2SH ethanethiol rCH 1.095 1.825 0.730
Ar2 Argon dimer rArAr 3.758 4.446 0.688
C3H6O 2-Propen-1-ol rOH 0.960 1.491 0.531
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.089 -0.451
Be2 Beryllium diatomic rBeBe 2.460 2.011 -0.449
Be2 Beryllium diatomic rBeBe 2.460 2.012 -0.448
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.531 0.440
C4H6O2 2,3-Butanedione rCH 1.114 1.546 0.432
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.091 -0.431
CH3CH2SH ethanethiol rCH 1.089 1.517 0.428
CH3CH2SH ethanethiol rCH 1.089 1.516 0.427
CH3CH2SH ethanethiol rCH 1.092 1.517 0.425
CH3CH2SH ethanethiol rCH 1.092 1.516 0.424
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.513 0.421
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.524 0.411
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.521 0.408
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.091 -0.405
NH3NH3 Ammonia Dimer rCC 1.394 1.002 -0.392
NH3NH3 Ammonia Dimer rCC 1.394 1.012 -0.382
NH3NH3 Ammonia Dimer rCC 1.389 1.008 -0.381
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.492 0.381
NH3NH3 Ammonia Dimer rCC 1.389 1.014 -0.375
GaP Gallium monophosphide rPGa 2.450 2.080 -0.370
GaP Gallium monophosphide rPGa 2.450 2.080 -0.370
GaP Gallium monophosphide rPGa 2.450 2.080 -0.370
GaP Gallium monophosphide rPGa 2.450 2.080 -0.370
Al2 Aluminum diatomic rAlAl 2.701 3.051 0.350
Ne2 Neon dimer rNeNe 3.100 2.764 -0.336
AlP Aluminum monophosphide rAlP 2.400 2.072 -0.328
AlP Aluminum monophosphide rAlP 2.400 2.072 -0.328
AlP Aluminum monophosphide rAlP 2.400 2.072 -0.328
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.399 0.312
C3H3NO Oxazole rCH 1.075 1.383 0.308
CH3CH2SH ethanethiol rCS 1.820 1.516 -0.304
CH3CH2SH ethanethiol rCS 1.820 1.517 -0.303
CH3CH2SH ethanethiol rCC 1.528 1.829 0.301
C4H8O2 1,3-Dioxane rCH 1.095 1.396 0.301
C4H8O2 Ethyl acetate rCO 1.203 1.501 0.298
CH3CH2SH ethanethiol rCC 1.528 1.825 0.297
Mg2 Magnesium diatomic rMgMg 3.891 3.597 -0.294
Mg2 Magnesium diatomic rMgMg 3.891 3.597 -0.294
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.516 0.291
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.514 -0.282
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.514 -0.282
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.269 0.229
Al2 Aluminum diatomic rAlAl 2.701 2.479 -0.222
Al2 Aluminum diatomic rAlAl 2.701 2.479 -0.222
GaP Gallium monophosphide rPGa 2.450 2.232 -0.218
GaP Gallium monophosphide rPGa 2.450 2.232 -0.218
GaP Gallium monophosphide rPGa 2.450 2.232 -0.218
GaP Gallium monophosphide rPGa 2.450 2.232 -0.218
FO2 Dioxygen monofluoride rFO 1.649 1.861 0.212
Si2 Silicon diatomic rSiSi 2.246 2.049 -0.197
AlP Aluminum monophosphide rAlP 2.400 2.210 -0.190
AlP Aluminum monophosphide rAlP 2.400 2.210 -0.190
AlP Aluminum monophosphide rAlP 2.400 2.210 -0.190
AlP Aluminum monophosphide rAlP 2.260 2.072 -0.188
AlP Aluminum monophosphide rAlP 2.260 2.072 -0.188
AlP Aluminum monophosphide rAlP 2.260 2.072 -0.188
GaP Gallium monophosphide rPGa 2.250 2.080 -0.170
GaP Gallium monophosphide rPGa 2.250 2.080 -0.170
GaP Gallium monophosphide rPGa 2.250 2.080 -0.170
GaP Gallium monophosphide rPGa 2.250 2.080 -0.170
ClF3 Chlorine trifluoride rFCl 1.597 1.763 0.167
ClF3 Chlorine trifluoride rFCl 1.597 1.763 0.167
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.076 -0.164
CH3CH2O Ethoxy radical rCC 1.521 1.360 -0.161
GaP Gallium monophosphide rPGa 2.240 2.080 -0.160
GaP Gallium monophosphide rPGa 2.240 2.080 -0.160
GaP Gallium monophosphide rPGa 2.240 2.080 -0.160
GaP Gallium monophosphide rPGa 2.240 2.080 -0.160
AlP Aluminum monophosphide rAlP 2.220 2.072 -0.148
AlP Aluminum monophosphide rAlP 2.220 2.072 -0.148
AlP Aluminum monophosphide rAlP 2.220 2.072 -0.148
LiK Lithium Potassium rLiK 3.270 3.393 0.123
GaP Gallium monophosphide rPGa 2.110 2.232 0.122
GaP Gallium monophosphide rPGa 2.110 2.232 0.122
GaP Gallium monophosphide rPGa 2.110 2.232 0.122
GaP Gallium monophosphide rPGa 2.110 2.232 0.122
K2 Potassium dimer rKK 3.905 4.025 0.120
AlN Aluminum nitride rNAl 1.786 1.675 -0.112
C3H3NO Oxazole rCN 1.395 1.286 -0.110
C12H8 biphenylene rCC 1.524 1.417 -0.107
C12H8 biphenylene rCC 1.524 1.417 -0.107
C5H8O Cyclopentanone rCH 1.095 1.201 0.106
SiP Silicon monophosphide rSiP 2.078 1.975 -0.103
LiO lithium oxide rLiO 1.688 1.587 -0.101
LiO lithium oxide rLiO 1.688 1.587 -0.101
He2+ helium dimer cation rHeHe 1.081 1.180 0.099
ZnS Zinc sulfide rSZn 2.046 2.145 0.098
Si2 Silicon diatomic rSiSi 2.246 2.152 -0.094
SiC silicon monocarbide rCSi 1.722 1.640 -0.082
SiC silicon monocarbide rCSi 1.722 1.640 -0.082
ClFO3 Perchloryl fluoride rFCl 1.598 1.678 0.080
Ne2+ Neon dimer cation rNeNe 1.765 1.841 0.076
BC boron monocarbide rBC 1.491 1.416 -0.075
CHCCH2CH3 1-Butyne rCC 1.457 1.529 0.072
B2 Boron diatomic rBB 1.590 1.518 -0.072
B2 Boron diatomic rBB 1.590 1.518 -0.072
C12H8 biphenylene rCC 1.432 1.502 0.070
C12H8 biphenylene rCC 1.432 1.502 0.070
CO Carbon monoxide rCO 1.128 1.198 0.070
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.512 -0.068
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.670 0.067
ClF3 Chlorine trifluoride rFCl 1.697 1.763 0.067
ClF3 Chlorine trifluoride rFCl 1.697 1.763 0.067
GaCl3 Gallium trichloride rClGa 2.180 2.114 -0.067
Li2 Lithium diatomic rLiLi 2.673 2.737 0.064
BN boron nitride rBN 1.325 1.262 -0.063
BN boron nitride rBN 1.325 1.262 -0.063
Li2 Lithium diatomic rLiLi 2.673 2.736 0.063
CH3CHNOH Acetaldoxime rCC 1.550 1.487 -0.063
C2 Carbon diatomic rCC 1.243 1.304 0.062
C2 Carbon diatomic rCC 1.243 1.304 0.062
CH3CHNOH Acetaldoxime rCC 1.550 1.490 -0.060
BrF5 bromine pentafluoride rFBr 1.689 1.747 0.058
Be2 Beryllium diatomic rBeBe 2.460 2.516 0.056
C5H10 2-Pentene, (E)- rCC 1.576 1.520 -0.056
BHCl2 Borane, dichloro- rBH 1.130 1.185 0.055
TiH Titanium monohydride rHTi 1.785 1.730 -0.055
ClNO2 Nitryl chloride rNCl 1.840 1.894 0.054
B2 Boron diatomic rBB 1.590 1.643 0.053
B2 Boron diatomic rBB 1.590 1.642 0.052
ClS2 Sulfur chloride rSCl 2.071 2.123 0.052
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.082 0.052
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.349 -0.051
C5H8O 2H-Pyran, 3,4-dihydro- rCO 1.405 1.354 -0.051
AlP Aluminum monophosphide rAlP 2.260 2.210 -0.050
AlP Aluminum monophosphide rAlP 2.260 2.210 -0.050
AlP Aluminum monophosphide rAlP 2.260 2.210 -0.050
SOCl2 thionyl chloride rSCl 2.076 2.126 0.050
HCF Fluoromethylene rCH 1.138 1.088 -0.050
134 molecules.