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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 MP2=FULL/6-31G(2df,p)

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
VO Vanadium monoxide rVO 1.589 0.719 -0.871
CH3CH2SH ethanethiol rCH 1.095 1.814 0.719
CH3CH2SH ethanethiol rCH 1.095 1.811 0.716
Ne2 Neon dimer rNeNe 3.100 2.527 -0.573
Be2 Beryllium diatomic rBeBe 2.460 2.006 -0.454
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.527 0.436
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.089 -0.433
CH3CH2SH ethanethiol rCH 1.089 1.517 0.428
CH3CH2SH ethanethiol rCH 1.089 1.517 0.428
CH3CH2SH ethanethiol rCH 1.092 1.517 0.425
CH3CH2SH ethanethiol rCH 1.092 1.517 0.425
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.513 0.421
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.511 0.419
C4H6O2 2,3-Butanedione rCH 1.114 1.530 0.416
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.523 0.410
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.089 -0.407
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.519 0.406
NH3NH3 Ammonia Dimer rCC 1.394 0.999 -0.395
NH3NH3 Ammonia Dimer rCC 1.389 1.005 -0.384
NH3NH3 Ammonia Dimer rCC 1.394 1.012 -0.382
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.491 0.380
NH3NH3 Ammonia Dimer rCC 1.389 1.014 -0.375
CH3CHF2 Ethane, 1,1-difluoro- rCF 1.364 1.672 0.308
C3H3NO Oxazole rCH 1.075 1.382 0.307
CH3CH2SH ethanethiol rCS 1.820 1.517 -0.303
CH3CH2SH ethanethiol rCS 1.820 1.517 -0.303
C4H8O2 1,3-Dioxane rCH 1.095 1.396 0.301
C4H8O2 Ethyl acetate rCO 1.203 1.499 0.296
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.512 0.287
CH3CH2SH ethanethiol rCC 1.528 1.814 0.286
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.512 -0.284
CH3CH2SH ethanethiol rCC 1.528 1.811 0.283
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.513 -0.283
Al2 Aluminum diatomic rAlAl 2.701 2.960 0.258
Cu2 Copper dimer rCuCu 2.220 1.984 -0.236
B2 Boron diatomic rBB 1.590 1.379 -0.211
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.250 0.210
Si2 Silicon diatomic rSiSi 2.246 2.058 -0.188
NaK Sodium Potassium rNaK 3.589 3.415 -0.174
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.069 -0.171
Be2 Beryllium diatomic rBeBe 2.460 2.624 0.164
AlN Aluminum nitride rNAl 1.786 1.624 -0.162
CH3CH2O Ethoxy radical rCC 1.521 1.374 -0.147
FO Oxygen monofluoride rFO 1.354 1.499 0.144
ClF3 Chlorine trifluoride rFCl 1.597 1.730 0.133
ClF3 Chlorine trifluoride rFCl 1.597 1.730 0.133
CuF Copper monofluoride rCuF 1.745 1.617 -0.127
GaAs Gallium arsenide rGaAs 2.530 2.409 -0.121
CuCl Copper monochloride rCuCl 2.051 1.938 -0.114
GaAs Gallium arsenide rGaAs 2.530 2.417 -0.113
C5H8O Cyclopentanone rCH 1.095 1.207 0.112
ZnS Zinc sulfide rSZn 2.046 2.159 0.112
BC boron monocarbide rBC 1.491 1.379 -0.112
PF3 Phosphorus trifluoride rFP 1.561 1.670 0.109
Mg2 Magnesium diatomic rMgMg 3.891 3.782 -0.109
C12H8 biphenylene rCC 1.524 1.417 -0.107
C3H3NO Oxazole rCN 1.395 1.296 -0.099
NF3 Nitrogen trifluoride rNF 1.365 1.463 0.098
K2 Potassium dimer rKK 3.905 4.000 0.095
CuH Copper monohydride rHCu 1.463 1.368 -0.095
CuH Copper monohydride rHCu 1.463 1.368 -0.095
SiP Silicon monophosphide rSiP 2.078 1.984 -0.093
SiP Silicon monophosphide rSiP 2.078 1.987 -0.091
CaCl calcium monochloride rClCa 2.437 2.521 0.084
CaH Calcium monohydride rHCa 2.003 2.086 0.084
CaH Calcium monohydride rHCa 2.003 2.086 0.084
Na2 Sodium diatomic rNaNa 3.079 2.996 -0.083
GaCl3 Gallium trichloride rClGa 2.180 2.098 -0.083
FNO Nitrosyl fluoride rNF 1.512 1.430 -0.082
CHCl3 Chloroform rCCl 1.762 1.680 -0.082
C3H4O Cyclopropanone rCO 1.191 1.272 0.081
As4 Arsenic tetramer rAsAs 2.435 2.360 -0.075
B2 Boron diatomic rBB 1.590 1.516 -0.074
C2 Carbon diatomic rCC 1.243 1.316 0.074
C2 Carbon diatomic rCC 1.243 1.316 0.074
B2 Boron diatomic rBB 1.590 1.516 -0.074
C3H4O Cyclopropanone rCH 1.086 1.013 -0.073
PCl3 Phosphorus trichloride rPCl 2.043 1.971 -0.072
CHCCH2CH3 1-Butyne rCC 1.457 1.528 0.071
CuO Copper Monoxide rCuO 1.724 1.655 -0.069
C12H8 biphenylene rCC 1.432 1.499 0.067
NaLi lithium sodium rLiNa 2.889 2.822 -0.067
CH3CHNOH Acetaldoxime rCC 1.550 1.487 -0.063
CH3CHNOH Acetaldoxime rCC 1.550 1.489 -0.061
C3H5 Allyl radical rCC 1.428 1.370 -0.058
C3H5 Allyl radical rCC 1.428 1.370 -0.058
CH3SeH Methane selenol rCSe 1.959 1.904 -0.055
ClNO2 Nitryl chloride rNCl 1.840 1.895 0.055
CBrCl3 Methane, bromotrichloro- rCBr 1.944 1.891 -0.053
C4H6 Methylenecyclopropane rCH 1.088 1.035 -0.053
CH3Br methyl bromide rCBr 1.934 1.882 -0.052
C4H6 Methylenecyclopropane rCH 1.090 1.039 -0.051
Zn(CH3)2 dimethyl zinc rZnC 1.930 1.880 -0.050
93 molecules.