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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 QCISD/6-31+G**

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 5.171 2.711
Mg2 Magnesium diatomic rMgMg 3.891 5.249 1.358
Mg2 Magnesium diatomic rMgMg 3.891 5.249 1.358
VO Vanadium monoxide rVO 1.589 0.771 -0.818
CH3CH2SH ethanethiol rCH 1.095 1.831 0.736
CH3CH2SH ethanethiol rCH 1.095 1.828 0.733
Be2 Beryllium diatomic rBeBe 2.460 1.860 -0.600
C3H6O 2-Propen-1-ol rOH 0.960 1.499 0.539
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.088 -0.452
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.535 0.444
CH3CH2SH ethanethiol rCH 1.089 1.526 0.437
CH3CH2SH ethanethiol rCH 1.089 1.525 0.436
CH3CH2SH ethanethiol rCH 1.092 1.526 0.434
CH3CH2SH ethanethiol rCH 1.092 1.525 0.433
Be2 Beryllium diatomic rBeBe 2.460 2.028 -0.432
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.091 -0.431
C4H6O2 2,3-Butanedione rCH 1.114 1.545 0.431
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.521 0.429
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.530 0.417
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.528 0.415
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.090 -0.406
Al2 Aluminum diatomic rAlAl 2.701 2.297 -0.404
Al2 Aluminum diatomic rAlAl 2.701 2.297 -0.404
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.504 0.393
NH3NH3 Ammonia Dimer rCC 1.394 1.013 -0.381
NH3NH3 Ammonia Dimer rCC 1.394 1.014 -0.380
NH3NH3 Ammonia Dimer rCC 1.389 1.015 -0.374
NH3NH3 Ammonia Dimer rCC 1.389 1.016 -0.373
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.419 0.332
Ar2 Argon dimer rArAr 3.758 4.084 0.326
C3H3NO Oxazole rCH 1.075 1.399 0.323
C4H8O2 1,3-Dioxane rCH 1.095 1.411 0.316
C4H8O2 Ethyl acetate rCO 1.203 1.507 0.304
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 1.526 -0.294
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.519 0.294
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.521 -0.275
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.522 -0.274
Al2 Aluminum diatomic rAlAl 2.701 2.950 0.249
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.270 0.230
K2 Potassium dimer rKK 3.905 4.093 0.188
ClF3 Chlorine trifluoride rFCl 1.597 1.765 0.169
ClF3 Chlorine trifluoride rFCl 1.597 1.765 0.169
Si2 Silicon diatomic rSiSi 2.246 2.083 -0.163
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.081 -0.159
CaOH Calcium monohydroxide rOCa 1.976 2.114 0.138
CaCl calcium monochloride rClCa 2.437 2.574 0.137
CaF Calcium monofluoride rFCa 1.967 2.097 0.130
CH3CH2O Ethoxy radical rCC 1.521 1.394 -0.127
C5H8O Cyclopentanone rCH 1.095 1.221 0.126
CaH Calcium monohydride rHCa 2.003 2.123 0.121
CaH Calcium monohydride rHCa 2.003 2.123 0.121
LiK Lithium Potassium rLiK 3.270 3.376 0.106
C3H3NO Oxazole rCN 1.395 1.296 -0.099
C12H8 biphenylene rCC 1.524 1.427 -0.097
KCl Potassium Chloride rKCl 2.667 2.763 0.096
KF Potassium Fluoride rKF 2.171 2.267 0.096
CO Carbon monoxide rCO 1.128 1.222 0.094
N2O3 Dinitrogen trioxide rNN 1.864 1.775 -0.089
Na2 Sodium diatomic rNaNa 3.079 3.166 0.087
KBr Potassium Bromide rKBr 2.821 2.907 0.086
C12H8 biphenylene rCC 1.432 1.514 0.082
C2 Carbon diatomic rCC 1.243 1.321 0.079
C2 Carbon diatomic rCC 1.243 1.321 0.079
CHCCH2CH3 1-Butyne rCC 1.457 1.534 0.077
KH Potassium hydride rHK 2.243 2.316 0.074
Si2 Silicon diatomic rSiSi 2.246 2.174 -0.072
SiP Silicon monophosphide rSiP 2.078 2.005 -0.072
ClF3 Chlorine trifluoride rFCl 1.697 1.765 0.069
ClF3 Chlorine trifluoride rFCl 1.697 1.765 0.069
S2Cl2 Disulfur dichloride rSS 1.931 1.998 0.067
NaLi lithium sodium rLiNa 2.889 2.956 0.067
AlN Aluminum nitride rNAl 1.786 1.720 -0.067
Li2 Lithium diatomic rLiLi 2.673 2.739 0.066
Li2 Lithium diatomic rLiLi 2.673 2.739 0.066
BN boron nitride rBN 1.325 1.259 -0.066
BN boron nitride rBN 1.325 1.259 -0.066
B2 Boron diatomic rBB 1.590 1.529 -0.061
B2 Boron diatomic rBB 1.590 1.529 -0.061
GeF Germanium monofluoride rFGe 1.745 1.806 0.061
MgO magnesium oxide rMgO 1.749 1.808 0.059
FO2 Dioxygen monofluoride rFO 1.649 1.592 -0.057
HClO4 perchloric acid rOCl 1.404 1.461 0.057
OClO Chlorine dioxide rClO 1.470 1.525 0.055
OClO Chlorine dioxide rClO 1.470 1.525 0.055
BrO Bromine monoxide rOBr 1.718 1.773 0.055
SO2F2 Sulfuryl fluoride rFS 1.530 1.584 0.054
HCF Fluoromethylene rCH 1.138 1.085 -0.053
NaF sodium fluoride rNaF 1.926 1.979 0.053
NaF sodium fluoride rNaF 1.926 1.979 0.053
CH3CHNOH Acetaldoxime rCC 1.550 1.497 -0.053
NO3 Nitrogen trioxide rNO 1.238 1.290 0.052
LiBr Lithium Bromide rLiBr 2.170 2.222 0.051
GaCl3 Gallium trichloride rClGa 2.180 2.129 -0.051
PF phosphorus monofluoride rFP 1.593 1.643 0.050
97 molecules.