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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 B2PLYP/3-21G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
VO Vanadium monoxide rVO 1.589 0.768 -0.821
CH3CH2SH ethanethiol rCH 1.095 1.913 0.818
Be2 Beryllium diatomic rBeBe 2.460 3.163 0.703
C3H6O 2-Propen-1-ol rOH 0.960 1.507 0.547
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.551 0.460
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.090 -0.450
CH3CH2SH ethanethiol rCH 1.089 1.532 0.443
CH3CH2SH ethanethiol rCH 1.092 1.532 0.440
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.093 -0.429
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.089 -0.407
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.501 0.390
CH3CH2SH ethanethiol rCC 1.528 1.913 0.385
NH3NH3 Ammonia Dimer rCC 1.394 1.012 -0.382
NH3NH3 Ammonia Dimer rCC 1.394 1.020 -0.374
NH3NH3 Ammonia Dimer rCC 1.389 1.015 -0.374
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.457 0.370
NH3NH3 Ammonia Dimer rCC 1.389 1.022 -0.367
C3H3NO Oxazole rCH 1.075 1.422 0.347
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.387 0.347
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.362 0.331
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.539 0.314
C4H8O2 Ethyl acetate rCO 1.203 1.514 0.311
CH3CH2SH ethanethiol rCS 1.820 1.532 -0.288
ClF3 Chlorine trifluoride rFCl 1.597 1.870 0.274
ClF3 Chlorine trifluoride rFCl 1.597 1.870 0.274
SCl sulfur monochloride rSCl 1.975 2.228 0.253
Cl2 Chlorine diatomic rClCl 1.988 2.240 0.252
ClF3 Chlorine trifluoride rFCl 1.597 1.773 0.177
ClF3 Chlorine trifluoride rFCl 1.597 1.773 0.177
ClF3 Chlorine trifluoride rFCl 1.697 1.870 0.174
ClF3 Chlorine trifluoride rFCl 1.697 1.870 0.174
O2+ diatomic oxygen cation rOO 1.116 1.286 0.170
SO Sulfur monoxide rSO 1.481 1.641 0.160
SO Sulfur monoxide rSO 1.481 1.641 0.160
ClF3 Chlorine trifluoride rFCl 1.697 1.854 0.157
ClF3 Chlorine trifluoride rFCl 1.697 1.854 0.157
AsCl3 Arsenous trichloride rClAs 2.166 2.313 0.147
AlCl Aluminum monochloride rAlCl 2.130 2.276 0.146
SiH2Cl2 dichlorosilane rSiCl 2.033 2.174 0.141
SO Sulfur monoxide rOS 1.500 1.641 0.141
SO Sulfur monoxide rOS 1.500 1.641 0.141
C5H8O Cyclopentanone rCH 1.095 1.233 0.138
BrO Bromine monoxide rOBr 1.718 1.845 0.127
O2 Oxygen diatomic rOO 1.208 1.332 0.125
GaAs Gallium arsenide rGaAs 2.530 2.648 0.118
P2 Phosphorus diatomic rPP 1.893 2.009 0.116
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790 1.897 0.107
GaAs Gallium arsenide rGaAs 2.530 2.634 0.104
SF Monosulfur monofluoride rSF 1.599 1.702 0.103
SF5Cl sulfur chloropentafluoride rFS 1.576 1.678 0.102
PS phosphorus sulfide rPS 1.900 1.999 0.099
CHCCH2CH3 1-Butyne rCC 1.457 1.553 0.096
HO2 Hydroperoxy radical rOO 1.331 1.426 0.095
CH3CH2SH ethanethiol rCS 1.820 1.913 0.093
C2 Carbon diatomic rCC 1.243 1.332 0.089
HCCCl Chloroacetylene rCCl 1.637 1.722 0.085
C3H3NO Oxazole rCN 1.395 1.311 -0.084
CH2NOH formaldoxime rN-O 1.408 1.488 0.080
HOBr Hypobromous acid rBrO 1.834 1.913 0.079
AlC Aluminum carbide rCAl 1.955 2.034 0.079
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.164 -0.076
LiCl lithium chloride rLiCl 2.021 2.096 0.076
FO Oxygen monofluoride rFO 1.354 1.430 0.075
SiP Silicon monophosphide rSiP 2.078 2.153 0.075
LiS Lithium monosulfide rLiS 2.150 2.224 0.075
NS Mononitrogen monosulfide rNS 1.497 1.570 0.073
CF3OF Trifluoromethylhypofluorite rOF 1.421 1.494 0.073
SiF3 Silicon trifluoride radical rFSi 1.565 1.633 0.068
TiCl Titanium Monochloride rClTi 2.265 2.328 0.063
B2 Boron diatomic rBB 1.590 1.650 0.060
H2O2 Hydrogen peroxide rOO 1.475 1.534 0.059
NO Nitric oxide rNO 1.154 1.211 0.057
HCNO fulminic acid rNO 1.199 1.256 0.057
HCNO fulminic acid rNO 1.199 1.255 0.056
B2 Boron diatomic rBB 1.590 1.534 -0.056
N2O Nitrous oxide rNO 1.184 1.236 0.052
CH3CH2SH ethanethiol rSH 1.322 1.373 0.051
CH3CH2SH ethanethiol rSH 1.322 1.373 0.051
C3H3NO Oxazole rCO 1.357 1.408 0.050
FCO Carbonyl fluoride rCF 1.326 1.376 0.050
80 molecules.