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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=FULL/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 3.171 0.711
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 2.386 0.346
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.362 0.332
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 2.229 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
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 0.148
AlCl Aluminum monochloride rAlCl 2.130 2.276 0.146
Se2 Selenium diatomic rSeSe 2.166 2.308 0.142
C5H8O Cyclopentanone rCH 1.095 1.233 0.138
BrO Bromine monoxide rOBr 1.718 1.845 0.127
GaAs Gallium arsenide rGaAs 2.530 2.648 0.118
CCl carbon monochloride rCCl 1.649 1.766 0.117
P2 Phosphorus diatomic rPP 1.893 2.010 0.116
OClO Chlorine dioxide rClO 1.470 1.581 0.111
PS phosphorus sulfide rPS 1.900 2.008 0.108
S2 Sulfur diatomic rSS 1.889 1.996 0.107
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790 1.897 0.107
GaAs Gallium arsenide rGaAs 2.530 2.633 0.103
SF5Cl sulfur chloropentafluoride rFS 1.576 1.678 0.102
SiH2Cl2 dichlorosilane rSiCl 2.033 2.133 0.100
CHCCH2CH3 1-Butyne rCC 1.457 1.553 0.096
CH3CH2SH ethanethiol rCS 1.820 1.913 0.093
C2 Carbon diatomic rCC 1.243 1.328 0.085
HCCCl Chloroacetylene rCCl 1.637 1.722 0.085
C3H3NO Oxazole rCN 1.395 1.311 -0.084
Al2 Aluminum diatomic rAlAl 2.701 2.785 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
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 1.571 0.074
SF Monosulfur monofluoride rSF 1.599 1.672 0.073
SiF3 Silicon trifluoride radical rFSi 1.565 1.633 0.068
AlN Aluminum nitride rNAl 1.786 1.854 0.067
LiCl lithium chloride rLiCl 2.021 2.088 0.067
AlS Aluminum sulfide rAlS 2.029 2.094 0.065
TiCl Titanium Monochloride rClTi 2.265 2.330 0.065
HO2 Hydroperoxy radical rOO 1.331 1.395 0.064
FO Oxygen monofluoride rFO 1.354 1.417 0.063
B2 Boron diatomic rBB 1.590 1.649 0.059
HCNO fulminic acid rNO 1.199 1.256 0.057
B2 Boron diatomic rBB 1.590 1.534 -0.056
BeCl beryllium chloride rBeCl 1.797 1.850 0.052
CH3CH2SH ethanethiol rSH 1.322 1.373 0.051
CH3CH2SH ethanethiol rSH 1.322 1.373 0.051
NF nitrogen fluoride rNF 1.317 1.367 0.050
C3H3NO Oxazole rCO 1.357 1.408 0.050
FCO Carbonyl fluoride rCF 1.326 1.376 0.050
79 molecules.