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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 MP3/6-31G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 4.016 1.556
FO2 Dioxygen monofluoride rFO 1.649 2.701 1.052
VO Vanadium monoxide rVO 1.589 0.736 -0.853
CH3CH2SH ethanethiol rCH 1.095 1.829 0.734
CH3CH2SH ethanethiol rCH 1.095 1.826 0.731
C3H6O 2-Propen-1-ol rOH 0.960 1.499 0.539
Ne2 Neon dimer rNeNe 3.100 2.603 -0.497
Ar2 Argon dimer rArAr 3.758 4.211 0.453
Be2 Beryllium diatomic rBeBe 2.460 2.011 -0.449
Be2 Beryllium diatomic rBeBe 2.460 2.011 -0.449
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.091 -0.449
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.535 0.444
CH3CH2SH ethanethiol rCH 1.089 1.525 0.436
CH3CH2SH ethanethiol rCH 1.089 1.524 0.435
CH3CH2SH ethanethiol rCH 1.092 1.525 0.433
CH3CH2SH ethanethiol rCH 1.092 1.524 0.432
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.521 0.429
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.094 -0.428
C4H6O2 2,3-Butanedione rCH 1.114 1.536 0.422
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.530 0.417
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.527 0.414
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.093 -0.403
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.503 0.392
NH3NH3 Ammonia Dimer rCC 1.394 1.017 -0.377
NH3NH3 Ammonia Dimer rCC 1.394 1.017 -0.377
NH3NH3 Ammonia Dimer rCC 1.389 1.018 -0.371
NH3NH3 Ammonia Dimer rCC 1.389 1.018 -0.371
Mg2 Magnesium diatomic rMgMg 3.891 4.245 0.354
Mg2 Magnesium diatomic rMgMg 3.891 4.245 0.354
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.412 0.325
C3H3NO Oxazole rCH 1.075 1.394 0.319
C4H8O2 1,3-Dioxane rCH 1.095 1.405 0.310
C4H8O2 Ethyl acetate rCO 1.203 1.506 0.303
CH3CH2SH ethanethiol rCC 1.528 1.829 0.301
CH3CH2SH ethanethiol rCC 1.528 1.826 0.298
CH3CH2SH ethanethiol rCS 1.820 1.524 -0.296
CH3CH2SH ethanethiol rCS 1.820 1.525 -0.295
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.516 0.291
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.520 -0.276
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.522 -0.274
Al2 Aluminum diatomic rAlAl 2.701 2.965 0.264
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.268 0.228
B2 Boron diatomic rBB 1.590 1.382 -0.208
Si2 Silicon diatomic rSiSi 2.246 2.059 -0.187
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.079 -0.161
K2 Potassium dimer rKK 3.905 4.057 0.152
ClF3 Chlorine trifluoride rFCl 1.597 1.741 0.145
ClF3 Chlorine trifluoride rFCl 1.597 1.741 0.145
CaH Calcium monohydride rHCa 2.003 2.137 0.134
N2O3 Dinitrogen trioxide rNN 1.864 1.735 -0.129
CH3CH2O Ethoxy radical rCC 1.521 1.395 -0.126
C5H8O Cyclopentanone rCH 1.095 1.210 0.115
AlN Aluminum nitride rNAl 1.786 1.675 -0.111
N2O4 Dinitrogen tetroxide rNN 1.782 1.676 -0.106
C3H3NO Oxazole rCN 1.395 1.292 -0.103
LiK Lithium Potassium rLiK 3.270 3.372 0.102
BC boron monocarbide rBC 1.491 1.389 -0.102
C12H8 biphenylene rCC 1.524 1.424 -0.100
SiP Silicon monophosphide rSiP 2.078 1.983 -0.094
Li2 Lithium diatomic rLiLi 2.673 2.759 0.086
Li2 Lithium diatomic rLiLi 2.673 2.759 0.086
KH Potassium hydride rHK 2.243 2.326 0.084
Na2 Sodium diatomic rNaNa 3.079 3.159 0.080
C12H8 biphenylene rCC 1.432 1.512 0.080
Si2 Silicon diatomic rSiSi 2.246 2.167 -0.079
He2+ helium dimer cation rHeHe 1.081 1.158 0.077
CHCCH2CH3 1-Butyne rCC 1.457 1.534 0.077
KCl Potassium Chloride rKCl 2.667 2.741 0.075
NaLi lithium sodium rLiNa 2.889 2.963 0.074
C2 Carbon diatomic rCC 1.243 1.313 0.070
C2 Carbon diatomic rCC 1.243 1.313 0.070
PS phosphorus sulfide rPS 1.900 1.832 -0.068
PS phosphorus sulfide rPS 1.900 1.832 -0.068
S2Cl2 Disulfur dichloride rSS 1.931 1.998 0.067
B2 Boron diatomic rBB 1.590 1.524 -0.066
B2 Boron diatomic rBB 1.590 1.524 -0.066
MgO magnesium oxide rMgO 1.749 1.811 0.062
FNO Nitrosyl fluoride rNF 1.512 1.452 -0.060
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.521 -0.059
Ne2+ Neon dimer cation rNeNe 1.765 1.708 -0.057
BHCl2 Borane, dichloro- rBH 1.130 1.186 0.056
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.344 -0.056
CH3CHNOH Acetaldoxime rCC 1.550 1.496 -0.054
CuH Copper monohydride rHCu 1.463 1.409 -0.053
CuH Copper monohydride rHCu 1.463 1.409 -0.053
BrO Bromine monoxide rOBr 1.718 1.771 0.053
CO Carbon monoxide rCO 1.128 1.181 0.052
AlO Aluminum monoxide rAlO 1.618 1.668 0.051
AlO Aluminum monoxide rAlO 1.618 1.668 0.051
HCF Fluoromethylene rCH 1.138 1.088 -0.050
90 molecules.