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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 B3LYPultrafine/3-21G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
H2ONH3 Water Ammonia Dimer rNH 2.983 1.812 -1.171
VO Vanadium monoxide rVO 1.589 0.766 -0.824
CH3CH2SH ethanethiol rCH 1.095 1.916 0.821
C3H6O 2-Propen-1-ol rOH 0.960 1.506 0.546
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.552 0.461
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.092 -0.448
CH3CH2SH ethanethiol rCH 1.089 1.531 0.442
CH3CH2SH ethanethiol rCH 1.092 1.531 0.439
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.094 -0.428
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.091 -0.405
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.499 0.388
CH3CH2SH ethanethiol rCC 1.528 1.916 0.388
NH3NH3 Ammonia Dimer rCC 1.394 1.022 -0.372
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.453 0.366
NH3NH3 Ammonia Dimer rCC 1.389 1.026 -0.363
GaAs Gallium arsenide rGaAs 2.530 2.183 -0.347
C3H3NO Oxazole rCH 1.075 1.418 0.343
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.539 0.314
C4H8O2 Ethyl acetate rCO 1.203 1.513 0.310
CH3CH2SH ethanethiol rCS 1.820 1.531 -0.289
ClF3 Chlorine trifluoride rFCl 1.597 1.857 0.260
ClF3 Chlorine trifluoride rFCl 1.597 1.857 0.260
Cl2 Chlorine diatomic rClCl 1.988 2.233 0.245
SCl sulfur monochloride rSCl 1.975 2.219 0.243
IBr Iodine monobromide rBrI 2.469 2.679 0.210
ICl Iodine monochloride rClI 2.321 2.528 0.208
ClF3 Chlorine trifluoride rFCl 1.597 1.779 0.183
ClF3 Chlorine trifluoride rFCl 1.597 1.779 0.183
ClF3 Chlorine trifluoride rFCl 1.697 1.857 0.160
ClF3 Chlorine trifluoride rFCl 1.697 1.857 0.160
SO2 Sulfur dioxide rSO 1.432 1.582 0.150
ClF3 Chlorine trifluoride rFCl 1.697 1.842 0.146
ClF3 Chlorine trifluoride rFCl 1.697 1.842 0.146
AsCl3 Arsenous trichloride rClAs 2.166 2.308 0.143
SiH2Cl2 dichlorosilane rSiCl 2.033 2.171 0.138
PS phosphorus sulfide rPS 1.900 2.035 0.135
C5H8O Cyclopentanone rCH 1.095 1.227 0.132
NS Mononitrogen monosulfide rNS 1.497 1.607 0.110
GaAs Gallium arsenide rGaAs 2.530 2.637 0.107
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790 1.897 0.107
SF Monosulfur monofluoride rSF 1.599 1.703 0.104
CHCCH2CH3 1-Butyne rCC 1.457 1.553 0.096
CH3CH2SH ethanethiol rCS 1.820 1.916 0.096
SiP Silicon monophosphide rSiP 2.078 2.172 0.094
O2 Oxygen diatomic rOO 1.208 1.300 0.093
HO2 Hydroperoxy radical rOO 1.331 1.422 0.092
IF Iodine monofluoride rFI 1.910 2.001 0.091
C3H3NO Oxazole rCN 1.395 1.308 -0.088
C2 Carbon diatomic rCC 1.243 1.322 0.079
AlC Aluminum carbide rCAl 1.955 2.033 0.078
HCCCl Chloroacetylene rCCl 1.637 1.714 0.077
FO Oxygen monofluoride rFO 1.354 1.430 0.076
SiF3 Silicon trifluoride radical rFSi 1.565 1.639 0.074
CH2NOH formaldoxime rN-O 1.408 1.480 0.072
LiCl lithium chloride rLiCl 2.021 2.088 0.068
CF3OF Trifluoromethylhypofluorite rOF 1.421 1.488 0.067
LiS Lithium monosulfide rLiS 2.150 2.216 0.067
B2 Boron diatomic rBB 1.590 1.652 0.062
B2 Boron diatomic rBB 1.590 1.531 -0.059
CH3CH2SH ethanethiol rSH 1.322 1.376 0.054
CH3CH2SH ethanethiol rSH 1.322 1.376 0.054
H2O2 Hydrogen peroxide rOO 1.475 1.528 0.053
HF Hydrogen fluoride rHF 0.917 0.969 0.052
HCNO fulminic acid rNO 1.199 1.251 0.052
HCNO fulminic acid rNO 1.199 1.250 0.051
H2O2 Hydrogen peroxide rOH 0.950 1.001 0.051
66 molecules.