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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
C2H4O4 Formic acid dimer rCOO 108.500 1.339 -107.161
Na2 Sodium diatomic rNaNa 3.079 2.292 -0.787
CH3CH2SH ethanethiol rCH 1.095 1.841 0.746
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
CH3CH2SH ethanethiol rCH 1.089 1.540 0.451
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.090 -0.450
CH3CH2SH ethanethiol rCH 1.092 1.540 0.448
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.093 -0.429
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.091 -0.405
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.509 0.398
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
GaP Gallium monophosphide rPGa 2.450 2.088 -0.362
GaP Gallium monophosphide rPGa 2.450 2.088 -0.362
GaP Gallium monophosphide rPGa 2.450 2.088 -0.362
GaP Gallium monophosphide rPGa 2.450 2.088 -0.362
C3H3NO Oxazole rCH 1.075 1.422 0.347
AlP Aluminum monophosphide rAlP 2.400 2.073 -0.327
AlP Aluminum monophosphide rAlP 2.400 2.073 -0.327
AlP Aluminum monophosphide rAlP 2.400 2.073 -0.327
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.539 0.314
CH3CH2SH ethanethiol rCC 1.528 1.841 0.313
C4H8O2 Ethyl acetate rCO 1.203 1.514 0.311
CH3CH2SH ethanethiol rCS 1.820 1.540 -0.280
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.268 0.228
GaP Gallium monophosphide rPGa 2.450 2.251 -0.199
GaP Gallium monophosphide rPGa 2.450 2.251 -0.199
GaP Gallium monophosphide rPGa 2.450 2.251 -0.199
GaP Gallium monophosphide rPGa 2.450 2.251 -0.199
AlP Aluminum monophosphide rAlP 2.400 2.205 -0.195
AlP Aluminum monophosphide rAlP 2.400 2.205 -0.195
AlP Aluminum monophosphide rAlP 2.400 2.205 -0.195
AlP Aluminum monophosphide rAlP 2.260 2.073 -0.187
AlP Aluminum monophosphide rAlP 2.260 2.073 -0.187
AlP Aluminum monophosphide rAlP 2.260 2.073 -0.187
ClF3 Chlorine trifluoride rFCl 1.597 1.780 0.183
ClF3 Chlorine trifluoride rFCl 1.597 1.780 0.183
O2+ diatomic oxygen cation rOO 1.116 1.286 0.170
GaP Gallium monophosphide rPGa 2.250 2.088 -0.162
GaP Gallium monophosphide rPGa 2.250 2.088 -0.162
GaP Gallium monophosphide rPGa 2.250 2.088 -0.162
GaP Gallium monophosphide rPGa 2.250 2.088 -0.162
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.078 -0.162
GaP Gallium monophosphide rPGa 2.240 2.088 -0.152
GaP Gallium monophosphide rPGa 2.240 2.088 -0.152
GaP Gallium monophosphide rPGa 2.240 2.088 -0.152
GaP Gallium monophosphide rPGa 2.240 2.088 -0.152
AlP Aluminum monophosphide rAlP 2.220 2.073 -0.147
AlP Aluminum monophosphide rAlP 2.220 2.073 -0.147
AlP Aluminum monophosphide rAlP 2.220 2.073 -0.147
GaP Gallium monophosphide rPGa 2.110 2.251 0.141
GaP Gallium monophosphide rPGa 2.110 2.251 0.141
GaP Gallium monophosphide rPGa 2.110 2.251 0.141
GaP Gallium monophosphide rPGa 2.110 2.251 0.141
C5H8O Cyclopentanone rCH 1.095 1.233 0.138
O2 Oxygen diatomic rOO 1.208 1.332 0.125
C12H8 biphenylene rCC 1.432 1.534 0.102
NaF sodium fluoride rNaF 1.926 1.825 -0.101
CHCCH2CH3 1-Butyne rCC 1.457 1.553 0.096
HO2 Hydroperoxy radical rOO 1.331 1.426 0.095
C2H5NO3 Nitric acid, ethyl ester rNO 1.407 1.501 0.094
O2- oxygen diatomic anion rOO 1.350 1.444 0.094
OH- hydroxide anion rOH 0.964 1.057 0.093
C2 Carbon diatomic rCC 1.243 1.332 0.089
C12H8 biphenylene rCC 1.524 1.437 -0.087
CH3CHNOH Acetaldoxime rNO 1.408 1.493 0.085
C3H3NO Oxazole rCN 1.395 1.311 -0.084
ClF3 Chlorine trifluoride rFCl 1.697 1.780 0.083
ClF3 Chlorine trifluoride rFCl 1.697 1.780 0.083
BrO Bromine monoxide rOBr 1.718 1.798 0.080
CH2NOH formaldoxime rN-O 1.408 1.488 0.080
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.683 0.080
ClF3 Chlorine trifluoride rFCl 1.597 1.674 0.078
ClF3 Chlorine trifluoride rFCl 1.597 1.674 0.078
NO2 Nitrogen dioxide rNO 1.193 1.270 0.077
FO Oxygen monofluoride rFO 1.354 1.430 0.075
CF3OF Trifluoromethylhypofluorite rOF 1.421 1.494 0.073
FNO2 Nitryl fluoride rNO 1.180 1.245 0.065
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 1.493 0.063
C2H5NO3 Nitric acid, ethyl ester rNO 1.215 1.277 0.062
ClOF3 Chlorine trifluoride oxide rOCl 1.405 1.466 0.061
SiC silicon monocarbide rCSi 1.722 1.662 -0.060
B2 Boron diatomic rBB 1.590 1.649 0.059
TiCl Titanium Monochloride rClTi 2.265 2.323 0.059
H2O2 Hydrogen peroxide rOO 1.475 1.534 0.059
NO Nitric oxide rNO 1.154 1.211 0.057
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
AlP Aluminum monophosphide rAlP 2.260 2.205 -0.055
AlP Aluminum monophosphide rAlP 2.260 2.205 -0.055
AlP Aluminum monophosphide rAlP 2.260 2.205 -0.055
FNO2 Nitryl fluoride rNF 1.467 1.520 0.053
LiCl lithium chloride rLiCl 2.021 2.073 0.052
N2O Nitrous oxide rNO 1.184 1.236 0.052
CHFClBr fluorochlorobromomethane rCCl 1.745 1.796 0.051
TiH Titanium monohydride rHTi 1.785 1.836 0.051
LiS Lithium monosulfide rLiS 2.150 2.200 0.050
C3H3NO Oxazole rCO 1.357 1.408 0.050
C2H5NO3 Nitric acid, ethyl ester rNO 1.215 1.265 0.050
FCO Carbonyl fluoride rCF 1.326 1.376 0.050
107 molecules.