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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 MP4=FULL/3-21G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 4.380 1.920
Mg2 Magnesium diatomic rMgMg 3.891 5.029 1.138
CH3CH2SH ethanethiol rCH 1.095 1.926 0.831
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.561 0.470
CH3CH2SH ethanethiol rCH 1.089 1.544 0.455
CH3CH2SH ethanethiol rCH 1.092 1.544 0.452
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.537 0.445
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.096 -0.444
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.099 -0.423
Be2 Beryllium diatomic rBeBe 2.460 2.050 -0.410
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.515 0.404
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.095 -0.401
ClF3 Chlorine trifluoride rFCl 1.597 1.996 0.399
ClF3 Chlorine trifluoride rFCl 1.597 1.996 0.399
CH3CH2SH ethanethiol rCC 1.528 1.926 0.398
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.471 0.384
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.408 0.378
C3H3NO Oxazole rCH 1.075 1.451 0.376
NH3NH3 Ammonia Dimer rCC 1.394 1.025 -0.369
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.407 0.367
NH3NH3 Ammonia Dimer rCC 1.389 1.025 -0.364
C4H8O2 Ethyl acetate rCO 1.203 1.528 0.325
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.549 0.324
Ar2 Argon dimer rArAr 3.758 4.081 0.323
K2 Potassium dimer rKK 3.905 4.212 0.307
GaP Gallium monophosphide rPGa 2.450 2.146 -0.304
GaP Gallium monophosphide rPGa 2.450 2.146 -0.304
GaP Gallium monophosphide rPGa 2.450 2.146 -0.304
GaP Gallium monophosphide rPGa 2.450 2.146 -0.304
ClF3 Chlorine trifluoride rFCl 1.697 1.996 0.300
ClF3 Chlorine trifluoride rFCl 1.697 1.996 0.300
Cl2 Chlorine diatomic rClCl 1.988 2.285 0.297
SCl2 Sulfur dichloride rSCl 2.014 2.305 0.291
H2S2 Disulfane rSS 2.056 2.338 0.281
CH3CH2SH ethanethiol rCS 1.820 1.544 -0.276
BeO beryllium oxide rBeO 1.331 1.606 0.275
AlP Aluminum monophosphide rAlP 2.400 2.143 -0.257
AlP Aluminum monophosphide rAlP 2.400 2.143 -0.257
AlP Aluminum monophosphide rAlP 2.400 2.143 -0.257
GaP Gallium monophosphide rPGa 2.110 2.355 0.245
GaP Gallium monophosphide rPGa 2.110 2.355 0.245
GaP Gallium monophosphide rPGa 2.110 2.355 0.245
GaP Gallium monophosphide rPGa 2.110 2.355 0.245
PBr3 Phosphorus tribromide rPBr 2.220 2.455 0.235
ClF3 Chlorine trifluoride rFCl 1.597 1.824 0.228
ClF3 Chlorine trifluoride rFCl 1.597 1.824 0.228
As4 Arsenic tetramer rAsAs 2.435 2.662 0.227
ClF3 Chlorine trifluoride rFCl 1.697 1.921 0.224
ClF3 Chlorine trifluoride rFCl 1.697 1.921 0.224
SCl sulfur monochloride rSCl 1.975 2.195 0.220
SCl sulfur monochloride rSCl 1.975 2.195 0.220
SO2 Sulfur dioxide rSO 1.432 1.638 0.206
O2 Oxygen diatomic rOO 1.208 1.411 0.204
CaH Calcium monohydride rHCa 2.003 2.205 0.202
ClCOClCO Oxalyl chloride rCCl 1.744 1.929 0.185
CHFClBr fluorochlorobromomethane rCCl 1.745 1.923 0.178
AsCl3 Arsenous trichloride rClAs 2.166 2.343 0.178
AsN Arsenic mononitride rNAs 1.618 1.787 0.168
SiP Silicon monophosphide rSiP 2.078 2.244 0.167
AlCl Aluminum monochloride rAlCl 2.130 2.296 0.166
SiH2Cl2 dichlorosilane rSiCl 2.033 2.195 0.162
P2 Phosphorus diatomic rPP 1.893 2.054 0.161
SiCl3CH3 methyltrichlorosilane rSiCl 2.026 2.181 0.155
O2 Oxygen diatomic rOO 1.208 1.362 0.154
C5H8O Cyclopentanone rCH 1.095 1.249 0.154
F2SO Thionyl Fluoride rFS 1.585 1.737 0.151
GaAs Gallium arsenide rGaAs 2.530 2.679 0.149
SO Sulfur monoxide rSO 1.481 1.629 0.148
SO Sulfur monoxide rSO 1.481 1.629 0.148
Na2 Sodium diatomic rNaNa 3.079 3.225 0.146
F2SO Thionyl Fluoride rOS 1.413 1.553 0.140
C2H5NO3 Nitric acid, ethyl ester rNO 1.407 1.545 0.138
GaAs Gallium arsenide rGaAs 2.530 2.667 0.137
SOF4 Sulfur tetrafluoride oxide rSO 1.409 1.546 0.137
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.672 0.133
SO Sulfur monoxide rOS 1.500 1.629 0.129
SO Sulfur monoxide rOS 1.500 1.629 0.129
FNO2 Nitryl fluoride rNF 1.467 1.593 0.126
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790 1.915 0.125
BBr Boron monobromide rBBr 1.888 2.012 0.124
TiCl Titanium Monochloride rClTi 2.265 2.388 0.123
NS Mononitrogen monosulfide rNS 1.497 1.620 0.123
O2- oxygen diatomic anion rOO 1.350 1.470 0.120
CH2BrF Methane, bromofluoro- rCBr 1.915 2.035 0.120
C12H8 biphenylene rCC 1.432 1.551 0.119
NO Nitric oxide rNO 1.154 1.272 0.118
GaCl Gallium monochloride rClGa 2.202 2.320 0.118
AlP Aluminum monophosphide rAlP 2.260 2.143 -0.117
AlP Aluminum monophosphide rAlP 2.260 2.143 -0.117
AlP Aluminum monophosphide rAlP 2.260 2.143 -0.117
NO2 Nitrogen dioxide rNO 1.193 1.309 0.116
GaP Gallium monophosphide rPGa 2.240 2.355 0.115
GaP Gallium monophosphide rPGa 2.240 2.355 0.115
GaP Gallium monophosphide rPGa 2.240 2.355 0.115
GaP Gallium monophosphide rPGa 2.240 2.355 0.115
H2O3 Hydrogen trioxide rOO 1.428 1.542 0.114
TiH Titanium monohydride rHTi 1.785 1.898 0.113
HCCCl Chloroacetylene rCCl 1.637 1.749 0.113
CH3SH Methanethiol rCS 1.818 1.926 0.108
CH3CHNOH Acetaldoxime rNO 1.408 1.516 0.108
CF2CCl2 difluorodichloroethylene rCCl 1.706 1.814 0.108
SF Monosulfur monofluoride rSF 1.599 1.706 0.107
CH3CH2SH ethanethiol rCS 1.820 1.926 0.106
CHCCH2CH3 1-Butyne rCC 1.457 1.563 0.106
C2 Carbon diatomic rCC 1.243 1.348 0.105
GaP Gallium monophosphide rPGa 2.250 2.355 0.105
GaP Gallium monophosphide rPGa 2.250 2.355 0.105
GaP Gallium monophosphide rPGa 2.250 2.355 0.105
GaP Gallium monophosphide rPGa 2.250 2.355 0.105
GaP Gallium monophosphide rPGa 2.250 2.146 -0.104
GaP Gallium monophosphide rPGa 2.250 2.146 -0.104
GaP Gallium monophosphide rPGa 2.250 2.146 -0.104
GaP Gallium monophosphide rPGa 2.250 2.146 -0.104
SF5Cl sulfur chloropentafluoride rFS 1.576 1.680 0.104
CH2NOH formaldoxime rN-O 1.408 1.512 0.104
LiS Lithium monosulfide rLiS 2.150 2.253 0.103
AlP Aluminum monophosphide rAlP 2.220 2.323 0.103
AlP Aluminum monophosphide rAlP 2.220 2.323 0.103
AlP Aluminum monophosphide rAlP 2.220 2.323 0.103
OH- hydroxide anion rOH 0.964 1.066 0.102
CF3OF Trifluoromethylhypofluorite rOF 1.421 1.523 0.102
HOBr Hypobromous acid rBrO 1.834 1.936 0.102
LiCl lithium chloride rLiCl 2.021 2.122 0.101
SOF4 Sulfur tetrafluoride oxide rFS 1.596 1.696 0.100
N2O Nitrous oxide rNN 1.128 1.226 0.098
BrO Bromine monoxide rOBr 1.718 1.814 0.097
ScO Scandium monoxide rOSc 1.668 1.765 0.096
GaP Gallium monophosphide rPGa 2.450 2.355 -0.095
GaP Gallium monophosphide rPGa 2.450 2.355 -0.095
GaP Gallium monophosphide rPGa 2.450 2.355 -0.095
GaP Gallium monophosphide rPGa 2.450 2.355 -0.095
GaP Gallium monophosphide rPGa 2.240 2.146 -0.094
GaP Gallium monophosphide rPGa 2.240 2.146 -0.094
GaP Gallium monophosphide rPGa 2.240 2.146 -0.094
GaP Gallium monophosphide rPGa 2.240 2.146 -0.094
NaS Sodium sulfide rNaS 2.489 2.582 0.093
VO Vanadium monoxide rVO 1.589 1.496 -0.093
SiF+ silicon monofluoride cation rFSi 1.527 1.617 0.091
Ne2+ Neon dimer cation rNeNe 1.765 1.674 -0.091
BeCl2 Beryllium chloride rBeCl 1.750 1.840 0.090
FNO2 Nitryl fluoride rNO 1.180 1.270 0.090
AlC Aluminum carbide rCAl 1.955 2.044 0.089
HO2 Hydroperoxy radical rOO 1.331 1.418 0.087
H2O2 Hydrogen peroxide rOO 1.475 1.560 0.085
C2H5NO3 Nitric acid, ethyl ester rNO 1.215 1.295 0.080
C3H3NO Oxazole rCN 1.395 1.317 -0.079
AlP Aluminum monophosphide rAlP 2.400 2.323 -0.077
AlP Aluminum monophosphide rAlP 2.400 2.323 -0.077
AlP Aluminum monophosphide rAlP 2.400 2.323 -0.077
AlP Aluminum monophosphide rAlP 2.220 2.143 -0.077
AlP Aluminum monophosphide rAlP 2.220 2.143 -0.077
AlP Aluminum monophosphide rAlP 2.220 2.143 -0.077
F2 Fluorine diatomic rFF 1.412 1.489 0.077
H2CS Thioformaldehyde rCS 1.611 1.688 0.077
Li2 Lithium diatomic rLiLi 2.673 2.750 0.077
C3H3NO Oxazole rCO 1.357 1.433 0.076
NaCl Sodium Chloride rNaCl 2.361 2.436 0.076
SiC silicon monocarbide rCSi 1.722 1.797 0.075
C2H5NO3 Nitric acid, ethyl ester rNO 1.215 1.290 0.075
CHFClBr fluorochlorobromomethane rCBr 1.928 2.002 0.074
NaH sodium hydride rNaH 1.887 1.959 0.073
PO Phosphorus monoxide rPO 1.476 1.548 0.072
C12H8 biphenylene rCC 1.524 1.452 -0.072
LiH Lithium Hydride rLiH 1.595 1.666 0.071
FCO Carbonyl fluoride rCF 1.326 1.395 0.069
N2H2 trans-diazine rNN 1.252 1.320 0.068
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 1.498 0.068
SiF3 Silicon trifluoride radical rFSi 1.565 1.633 0.068
CSe2 Carbon diselenide rCSe 1.692 1.759 0.067
B2 Boron diatomic rBB 1.590 1.653 0.063
AlP Aluminum monophosphide rAlP 2.260 2.323 0.063
AlP Aluminum monophosphide rAlP 2.260 2.323 0.063
AlP Aluminum monophosphide rAlP 2.260 2.323 0.063
SiF silicon monofluoride rSiF 1.604 1.667 0.063
N2O Nitrous oxide rNO 1.184 1.247 0.062
HCNO fulminic acid rNO 1.199 1.261 0.062
GaH Gallium monohydride rHGa 1.663 1.724 0.061
HCNO fulminic acid rNO 1.199 1.259 0.060
CH2PH H2CPH rCP 1.673 1.733 0.060
CH3CH2SH ethanethiol rSH 1.322 1.382 0.060
CH3CH2SH ethanethiol rSH 1.322 1.382 0.060
CO Carbon monoxide rCO 1.128 1.187 0.059
C4H8O2 Ethyl acetate rCO 1.345 1.403 0.058
CH3SeCH3 dimethylselenide rCSe 1.943 2.000 0.057
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.183 -0.057
BBr3 Boron tribromide rBBr 1.893 1.950 0.057
GaF Gallium monofluoride rFGa 1.774 1.718 -0.056
BF Boron monofluoride rBF 1.267 1.322 0.055
CH3SH Methanethiol rSH 1.329 1.381 0.052
H2O2 Hydrogen peroxide rOH 0.950 1.001 0.051
SiH Silylidyne rSiH 1.520 1.571 0.051
191 molecules.