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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 CID/6-31G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
CH3CHNOH Acetaldoxime rOH 0.956 3.054 2.098
Be2 Beryllium diatomic rBeBe 2.460 4.454 1.994
C5H6 Cyclopropylacetylene rCC 1.527 3.106 1.579
CH3CHCHCH3 2-Butene, (E)- rCC 1.508 3.045 1.537
C3H4 cyclopropene rCH 1.088 2.476 1.388
C3H4 cyclopropene rCH 1.072 2.307 1.235
HBO Boron hydride oxide rBO 1.200 2.373 1.173
C5H6 Cyclopropylacetylene rCH 1.055 2.209 1.154
C5H6 Cyclopropylacetylene rCC 1.211 2.222 1.011
CH3CHNOH Acetaldoxime rCH 1.085 2.070 0.985
Mg2 Magnesium diatomic rMgMg 3.891 4.806 0.915
CH3CHNOH Acetaldoxime rNO 1.408 2.256 0.848
HNCO Isocyanic acid rCN 1.214 2.030 0.816
CH3CH2SH ethanethiol rCH 1.095 1.824 0.729
CH3CH2SH ethanethiol rCH 1.095 1.821 0.726
Be2 Beryllium diatomic rBeBe 2.460 1.789 -0.671
C3H6O 2-Propen-1-ol rOH 0.960 1.495 0.535
Ne2 Neon dimer rNeNe 3.100 2.610 -0.490
Ar2 Argon dimer rArAr 3.758 4.242 0.484
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.087 -0.453
Be2 Beryllium diatomic rBeBe 2.460 2.012 -0.448
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.530 0.439
CH3CH2SH ethanethiol rCH 1.089 1.523 0.434
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.088 -0.434
CH3CH2SH ethanethiol rCH 1.089 1.522 0.433
CH3CH2SH ethanethiol rCH 1.092 1.523 0.431
CH3CH2SH ethanethiol rCH 1.092 1.522 0.430
Al2 Aluminum diatomic rAlAl 2.701 2.272 -0.429
Al2 Aluminum diatomic rAlAl 2.701 2.272 -0.429
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.517 0.425
C4H6O2 2,3-Butanedione rCH 1.114 1.534 0.420
CH3CHCHCH3 2-Butene, (Z)- rCC 1.506 1.092 -0.414
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.525 0.412
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.523 0.410
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.087 -0.409
C5H6 Cyclopropylacetylene rCC 1.422 1.818 0.396
NH3NH3 Ammonia Dimer rCC 1.394 1.003 -0.391
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.498 0.387
NH3NH3 Ammonia Dimer rCC 1.389 1.008 -0.381
NH3NH3 Ammonia Dimer rCC 1.394 1.014 -0.380
NH3NH3 Ammonia Dimer rCC 1.389 1.015 -0.374
GaP Gallium monophosphide rPGa 2.450 2.097 -0.353
GaP Gallium monophosphide rPGa 2.450 2.097 -0.353
GaP Gallium monophosphide rPGa 2.450 2.097 -0.353
GaP Gallium monophosphide rPGa 2.450 2.097 -0.353
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 1.403 0.316
C5H6 Cyclopropylacetylene rCC 1.503 1.818 0.315
C3H3NO Oxazole rCH 1.075 1.386 0.311
C4H8O2 1,3-Dioxane rCH 1.095 1.394 0.299
CH3CH2SH ethanethiol rCS 1.820 1.522 -0.298
C4H8O2 Ethyl acetate rCO 1.203 1.500 0.297
CH3CH2SH ethanethiol rCS 1.820 1.523 -0.297
CH3CH2SH ethanethiol rCC 1.528 1.824 0.296
CH3CH2SH ethanethiol rCC 1.528 1.821 0.293
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.508 0.283
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.517 -0.279
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.518 -0.278
FO2 Dioxygen monofluoride rFO 1.649 1.385 -0.264
Al2 Aluminum diatomic rAlAl 2.701 2.965 0.264
CH3CHCHCH3 2-Butene, (E)- rCC 1.347 1.086 -0.261
CH3CHCHCH3 2-Butene, (Z)- rCC 1.346 1.092 -0.254
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.272 0.232
HNCO Isocyanic acid rCO 1.164 0.935 -0.229
N2O3 Dinitrogen trioxide rNN 1.864 1.655 -0.209
GaP Gallium monophosphide rPGa 2.450 2.246 -0.204
GaP Gallium monophosphide rPGa 2.450 2.246 -0.204
GaP Gallium monophosphide rPGa 2.450 2.246 -0.204
GaP Gallium monophosphide rPGa 2.450 2.246 -0.204
Si2 Silicon diatomic rSiSi 2.246 2.058 -0.188
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
AlP Aluminum monophosphide rAlP 2.400 2.227 -0.173
AlP Aluminum monophosphide rAlP 2.400 2.227 -0.173
AlP Aluminum monophosphide rAlP 2.400 2.227 -0.173
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.077 -0.163
K2 Potassium dimer rKK 3.905 4.066 0.161
GaP Gallium monophosphide rPGa 2.250 2.097 -0.153
GaP Gallium monophosphide rPGa 2.250 2.097 -0.153
GaP Gallium monophosphide rPGa 2.250 2.097 -0.153
GaP Gallium monophosphide rPGa 2.250 2.097 -0.153
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
Cu2 Copper dimer rCuCu 2.220 2.074 -0.146
FO Oxygen monofluoride rFO 1.354 1.499 0.144
FO Oxygen monofluoride rFO 1.354 1.499 0.144
GaP Gallium monophosphide rPGa 2.240 2.097 -0.143
GaP Gallium monophosphide rPGa 2.240 2.097 -0.143
GaP Gallium monophosphide rPGa 2.240 2.097 -0.143
GaP Gallium monophosphide rPGa 2.240 2.097 -0.143
CaH Calcium monohydride rHCa 2.003 2.143 0.141
CaH Calcium monohydride rHCa 2.003 2.143 0.141
GaP Gallium monophosphide rPGa 2.110 2.246 0.136
GaP Gallium monophosphide rPGa 2.110 2.246 0.136
GaP Gallium monophosphide rPGa 2.110 2.246 0.136
GaP Gallium monophosphide rPGa 2.110 2.246 0.136
CaCl calcium monochloride rClCa 2.437 2.568 0.131
CH3CH2O Ethoxy radical rCC 1.521 1.391 -0.130
NO3 Nitrogen trioxide rNO 1.238 1.358 0.120
ClF3 Chlorine trifluoride rFCl 1.597 1.716 0.119
ClF3 Chlorine trifluoride rFCl 1.597 1.716 0.119
C3H3NO Oxazole rCN 1.395 1.280 -0.115
C12H8 biphenylene rCC 1.524 1.412 -0.112
C12H8 biphenylene rCC 1.524 1.412 -0.112
C5H8O Cyclopentanone rCH 1.095 1.202 0.107
AlN Aluminum nitride rNAl 1.786 1.685 -0.101
BC boron monocarbide rBC 1.491 1.392 -0.099
LiK Lithium Potassium rLiK 3.270 3.368 0.098
SiP Silicon monophosphide rSiP 2.078 1.980 -0.098
CaOH Calcium monohydroxide rOCa 1.976 2.070 0.094
KH Potassium hydride rHK 2.243 2.334 0.092
CH3CHNOH Acetaldoxime rCN 1.276 1.366 0.090
CuO Copper Monoxide rCuO 1.724 1.635 -0.089
Si2 Silicon diatomic rSiSi 2.246 2.157 -0.089
HNO2 Nitrous acid rNO 1.442 1.357 -0.085
He2+ helium dimer cation rHeHe 1.081 1.162 0.081
FNO3 Fluorine nitrate rNO 1.507 1.426 -0.081
Na2 Sodium diatomic rNaNa 3.079 3.158 0.080
KCl Potassium Chloride rKCl 2.667 2.744 0.077
FNO Nitrosyl fluoride rNF 1.512 1.437 -0.075
FNO2 Nitryl fluoride rNF 1.467 1.392 -0.075
LiO lithium oxide rLiO 1.688 1.614 -0.074
SiC silicon monocarbide rCSi 1.722 1.648 -0.074
SiC silicon monocarbide rCSi 1.722 1.648 -0.074
CHCCH2CH3 1-Butyne rCC 1.457 1.530 0.073
VO Vanadium monoxide rVO 1.589 1.517 -0.073
CaF Calcium monofluoride rFCa 1.967 2.039 0.072
C12H8 biphenylene rCC 1.432 1.503 0.071
C12H8 biphenylene rCC 1.432 1.503 0.071
B2 Boron diatomic rBB 1.590 1.522 -0.068
B2 Boron diatomic rBB 1.590 1.522 -0.068
CuF Copper monofluoride rCuF 1.745 1.677 -0.068
C2 Carbon diatomic rCC 1.243 1.309 0.066
C2 Carbon diatomic rCC 1.243 1.309 0.066
S2Cl2 Disulfur dichloride rSS 1.931 1.997 0.066
TiH Titanium monohydride rHTi 1.785 1.850 0.066
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.336 -0.064
SO2Cl2 Sulfuryl chloride rSCl 2.076 2.013 -0.063
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.517 -0.063
NaLi lithium sodium rLiNa 2.889 2.950 0.061
Ne2+ Neon dimer cation rNeNe 1.765 1.704 -0.061
Li2 Lithium diatomic rLiLi 2.673 2.732 0.059
Li2 Lithium diatomic rLiLi 2.673 2.732 0.059
LiH Lithium Hydride rLiH 1.595 1.650 0.055
LiH Lithium Hydride rLiH 1.595 1.650 0.055
CH3CHNOH Acetaldoxime rCC 1.550 1.495 -0.055
GaCl3 Gallium trichloride rClGa 2.180 2.126 -0.054
BO2 Boron dioxide rBO 1.265 1.211 -0.054
BO2 Boron dioxide rBO 1.265 1.211 -0.054
CO Carbon monoxide rCO 1.128 1.182 0.054
C5H10 2-Pentene, (E)- rCC 1.576 1.523 -0.053
PS phosphorus sulfide rPS 1.900 1.847 -0.053
PS phosphorus sulfide rPS 1.900 1.847 -0.053
BHCl2 Borane, dichloro- rBH 1.130 1.183 0.053
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560 1.507 -0.053
AlO Aluminum monoxide rAlO 1.618 1.671 0.053
AlO Aluminum monoxide rAlO 1.618 1.671 0.053
C2H5NO3 Nitric acid, ethyl ester rNO 1.407 1.355 -0.052
HCF Fluoromethylene rCH 1.138 1.086 -0.052
C2Cl2 dichloroacetylene rCC 1.246 1.194 -0.052
FO2 Dioxygen monofluoride rOO 1.200 1.252 0.052
SiP Silicon monophosphide rSiP 2.078 2.026 -0.052
KBr Potassium Bromide rKBr 2.821 2.872 0.051
BrO Bromine monoxide rOBr 1.718 1.769 0.051
CuH Copper monohydride rHCu 1.463 1.412 -0.051
CuH Copper monohydride rHCu 1.463 1.412 -0.051
C3H8O2 1,3-Propanediol rCH 1.140 1.090 -0.050
171 molecules.