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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 B1B95/6-31G(2df,p)

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
H2ONH3 Water Ammonia Dimer rNH 2.983 1.957 -1.026
VO Vanadium monoxide rVO 1.589 0.753 -0.836
CH3CH2SH ethanethiol rCH 1.095 1.822 0.727
CH3CH2SH ethanethiol rCH 1.095 1.816 0.721
C3H6O 2-Propen-1-ol rOH 0.960 1.491 0.531
Ne2 Neon dimer rNeNe 3.100 2.584 -0.516
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.090 -0.450
Be2 Beryllium diatomic rBeBe 2.460 2.010 -0.450
Be2 Beryllium diatomic rBeBe 2.460 2.010 -0.450
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.530 0.439
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.091 -0.431
CH3CH2SH ethanethiol rCH 1.089 1.518 0.429
CH3CH2SH ethanethiol rCH 1.089 1.516 0.427
CH3CH2SH ethanethiol rCH 1.092 1.518 0.426
C4H6O2 2,3-Butanedione rCH 1.114 1.540 0.426
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 1.523 0.410
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.520 0.407
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.091 -0.405
NH3NH3 Ammonia Dimer rCC 1.394 1.000 -0.394
NH3NH3 Ammonia Dimer rCC 1.389 1.007 -0.382
NH3NH3 Ammonia Dimer rCC 1.394 1.013 -0.381
NH3NH3 Ammonia Dimer rCC 1.394 1.014 -0.380
NH3NH3 Ammonia Dimer rCC 1.394 1.014 -0.380
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.490 0.379
NH3NH3 Ammonia Dimer rCC 1.389 1.015 -0.374
NH3NH3 Ammonia Dimer rCC 1.389 1.016 -0.373
NH3NH3 Ammonia Dimer rCC 1.389 1.016 -0.373
Al2 Aluminum diatomic rAlAl 2.701 3.019 0.317
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.395 0.308
C3H3NO Oxazole rCH 1.075 1.381 0.306
CH3CH2SH ethanethiol rCS 1.820 1.516 -0.304
CH3CH2SH ethanethiol rCS 1.820 1.518 -0.302
C4H8O2 Ethyl acetate rCO 1.203 1.501 0.298
C4H8O2 1,3-Dioxane rCH 1.095 1.392 0.297
CH3CH2SH ethanethiol rCC 1.528 1.822 0.294
CH3CH2SH ethanethiol rCC 1.528 1.816 0.288
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.511 0.286
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.513 -0.283
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.514 -0.282
Ar2 Argon dimer rArAr 3.758 4.029 0.271
Mg2 Magnesium diatomic rMgMg 3.891 3.642 -0.248
Mg2 Magnesium diatomic rMgMg 3.891 3.642 -0.248
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.266 0.226
Al2 Aluminum diatomic rAlAl 2.701 2.479 -0.222
Al2 Aluminum diatomic rAlAl 2.701 2.479 -0.222
Si2 Silicon diatomic rSiSi 2.246 2.051 -0.195
CH3CH2O Ethoxy radical rCC 1.521 1.354 -0.167
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.075 -0.165
ClF3 Chlorine trifluoride rFCl 1.597 1.719 0.122
ClF3 Chlorine trifluoride rFCl 1.597 1.719 0.122
AlN Aluminum nitride rNAl 1.786 1.665 -0.121
C3H3NO Oxazole rCN 1.395 1.285 -0.110
C12H8 biphenylene rCC 1.524 1.415 -0.109
FO2 Dioxygen monofluoride rFO 1.649 1.544 -0.105
SiP Silicon monophosphide rSiP 2.078 1.973 -0.105
C5H8O Cyclopentanone rCH 1.095 1.199 0.104
Si2 Silicon diatomic rSiSi 2.246 2.148 -0.098
CuO Copper Monoxide rCuO 1.724 1.629 -0.095
CuCl Copper monochloride rCuCl 2.051 1.956 -0.095
LiK Lithium Potassium rLiK 3.270 3.359 0.089
CuF Copper monofluoride rCuF 1.745 1.658 -0.087
CaH Calcium monohydride rHCa 2.003 2.083 0.081
NaK Sodium Potassium rNaK 3.589 3.508 -0.081
CaH Calcium monohydride rHCa 2.003 2.082 0.080
As4 Arsenic tetramer rAsAs 2.435 2.356 -0.079
GaCl3 Gallium trichloride rClGa 2.180 2.104 -0.076
CO Carbon monoxide rCO 1.128 1.202 0.074
GaAs Gallium arsenide rGaAs 2.530 2.457 -0.073
BC boron monocarbide rBC 1.491 1.419 -0.072
CHCCH2CH3 1-Butyne rCC 1.457 1.528 0.071
Be2 Beryllium diatomic rBeBe 2.460 2.531 0.071
B2 Boron diatomic rBB 1.590 1.520 -0.070
B2 Boron diatomic rBB 1.590 1.520 -0.070
CaCl calcium monochloride rClCa 2.437 2.506 0.070
BrNO Nitrosyl bromide rNBr 2.140 2.071 -0.069
GaAs Gallium arsenide rGaAs 2.530 2.462 -0.068
K2 Potassium dimer rKK 3.905 3.972 0.067
Li2 Lithium diatomic rLiLi 2.673 2.740 0.067
C12H8 biphenylene rCC 1.432 1.498 0.066
Li2 Lithium diatomic rLiLi 2.673 2.739 0.066
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.514 -0.066
He2+ helium dimer cation rHeHe 1.081 1.146 0.065
C2 Carbon diatomic rCC 1.243 1.307 0.065
C2 Carbon diatomic rCC 1.243 1.307 0.065
CH3CHNOH Acetaldoxime rCC 1.550 1.487 -0.063
BN boron nitride rBN 1.325 1.265 -0.060
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.341 -0.059
BN boron nitride rBN 1.325 1.267 -0.058
C5H10 2-Pentene, (E)- rCC 1.576 1.520 -0.056
FNO Nitrosyl fluoride rNF 1.512 1.457 -0.055
B2 Boron diatomic rBB 1.590 1.644 0.054
BHCl2 Borane, dichloro- rBH 1.130 1.184 0.054
B2 Boron diatomic rBB 1.590 1.643 0.053
Na2Cl2 Disodium dichloride rNaCl 2.584 2.531 -0.053
CH3O Methoxy radical rCO 1.405 1.352 -0.053
C5H8O 2H-Pyran, 3,4-dihydro- rCO 1.405 1.352 -0.053
ZnS Zinc sulfide rSZn 2.046 1.995 -0.051
C3H5 Allyl radical rCC 1.428 1.377 -0.051
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560 1.509 -0.051
As2 Arsenic diatomic rAsAs 2.103 2.052 -0.050
SO2Cl2 Sulfuryl chloride rSCl 2.076 2.026 -0.050
103 molecules.