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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 TPSSh/3-21G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.312 -107.188
CH3CH2SH ethanethiol rCH 1.095 1.914 0.819
C3H6O 2-Propen-1-ol rOH 0.960 1.507 0.547
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.554 0.463
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.093 -0.447
CH3CH2SH ethanethiol rCH 1.089 1.533 0.444
CH3CH2SH ethanethiol rCH 1.092 1.533 0.441
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.096 -0.426
Be2 Beryllium diatomic rBeBe 2.460 2.036 -0.424
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.093 -0.403
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.501 0.390
CH3CH2SH ethanethiol rCC 1.528 1.914 0.386
NH3NH3 Ammonia Dimer rCC 1.394 1.016 -0.378
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.462 0.375
NH3NH3 Ammonia Dimer rCC 1.389 1.022 -0.367
NH3NH3 Ammonia Dimer rCC 1.394 1.027 -0.367
NH3NH3 Ammonia Dimer rCC 1.389 1.031 -0.358
C3H3NO Oxazole rCH 1.075 1.421 0.346
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.379 0.339
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.363 0.333
GaP Gallium monophosphide rPGa 2.450 2.122 -0.328
GaP Gallium monophosphide rPGa 2.450 2.122 -0.328
GaP Gallium monophosphide rPGa 2.450 2.122 -0.328
GaP Gallium monophosphide rPGa 2.450 2.122 -0.328
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.542 0.317
C4H8O2 Ethyl acetate rCO 1.203 1.516 0.313
CH3CH2SH ethanethiol rCS 1.820 1.533 -0.287
ClF3 Chlorine trifluoride rFCl 1.597 1.861 0.264
ClF3 Chlorine trifluoride rFCl 1.597 1.861 0.264
AlP Aluminum monophosphide rAlP 2.400 2.139 -0.261
AlP Aluminum monophosphide rAlP 2.400 2.139 -0.261
AlP Aluminum monophosphide rAlP 2.400 2.139 -0.261
SCl sulfur monochloride rSCl 1.975 2.214 0.239
SCl sulfur monochloride rSCl 1.975 2.214 0.239
Cl2 Chlorine diatomic rClCl 1.988 2.225 0.237
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.839 0.236
SCl2 Sulfur dichloride rSCl 2.014 2.248 0.234
H2S2 Disulfane rSS 2.056 2.288 0.231
ClOF3 Chlorine trifluoride oxide rOCl 1.405 1.633 0.228
GaP Gallium monophosphide rPGa 2.110 2.306 0.196
GaP Gallium monophosphide rPGa 2.110 2.306 0.196
GaP Gallium monophosphide rPGa 2.110 2.306 0.196
GaP Gallium monophosphide rPGa 2.110 2.306 0.196
ClF3 Chlorine trifluoride rFCl 1.597 1.789 0.192
ClF3 Chlorine trifluoride rFCl 1.597 1.789 0.192
Mg2 Magnesium diatomic rMgMg 3.891 3.705 -0.186
CaH Calcium monohydride rHCa 2.003 2.170 0.168
ClF3 Chlorine trifluoride rFCl 1.697 1.861 0.164
ClF3 Chlorine trifluoride rFCl 1.697 1.861 0.164
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.870 0.157
CHFClBr fluorochlorobromomethane rCCl 1.745 1.900 0.155
ClF3 Chlorine trifluoride rFCl 1.697 1.848 0.151
ClF3 Chlorine trifluoride rFCl 1.697 1.848 0.151
SO Sulfur monoxide rSO 1.481 1.629 0.148
SO Sulfur monoxide rSO 1.481 1.629 0.148
GaP Gallium monophosphide rPGa 2.450 2.306 -0.144
GaP Gallium monophosphide rPGa 2.450 2.306 -0.144
GaP Gallium monophosphide rPGa 2.450 2.306 -0.144
GaP Gallium monophosphide rPGa 2.450 2.306 -0.144
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.682 0.143
SOF4 Sulfur tetrafluoride oxide rSO 1.409 1.551 0.142
C5H8O Cyclopentanone rCH 1.095 1.233 0.138
AlCl Aluminum monochloride rAlCl 2.130 2.268 0.138
AsCl3 Arsenous trichloride rClAs 2.166 2.302 0.136
PS phosphorus sulfide rPS 1.900 2.036 0.136
SiH2Cl2 dichlorosilane rSiCl 2.033 2.169 0.136
ClCOClCO Oxalyl chloride rCCl 1.744 1.877 0.133
SO Sulfur monoxide rOS 1.500 1.629 0.129
SO Sulfur monoxide rOS 1.500 1.629 0.129
GaP Gallium monophosphide rPGa 2.250 2.122 -0.128
GaP Gallium monophosphide rPGa 2.250 2.122 -0.128
GaP Gallium monophosphide rPGa 2.250 2.122 -0.128
GaP Gallium monophosphide rPGa 2.250 2.122 -0.128
BrO Bromine monoxide rOBr 1.718 1.845 0.127
AlP Aluminum monophosphide rAlP 2.260 2.139 -0.121
AlP Aluminum monophosphide rAlP 2.260 2.139 -0.121
AlP Aluminum monophosphide rAlP 2.260 2.139 -0.121
Be2 Beryllium diatomic rBeBe 2.460 2.579 0.119
GaP Gallium monophosphide rPGa 2.240 2.122 -0.118
GaP Gallium monophosphide rPGa 2.240 2.122 -0.118
GaP Gallium monophosphide rPGa 2.240 2.122 -0.118
GaP Gallium monophosphide rPGa 2.240 2.122 -0.118
NS Mononitrogen monosulfide rNS 1.497 1.614 0.117
SF5Cl sulfur chloropentafluoride rFS 1.576 1.689 0.113
GaAs Gallium arsenide rGaAs 2.530 2.641 0.111
CH2BrF Methane, bromofluoro- rCBr 1.915 2.024 0.109
SF Monosulfur monofluoride rSF 1.599 1.707 0.107
SOF4 Sulfur tetrafluoride oxide rFS 1.596 1.702 0.106
AlP Aluminum monophosphide rAlP 2.400 2.295 -0.105
AlP Aluminum monophosphide rAlP 2.400 2.295 -0.105
AlP Aluminum monophosphide rAlP 2.400 2.295 -0.105
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790 1.894 0.104
O2 Oxygen diatomic rOO 1.208 1.309 0.102
OH- hydroxide anion rOH 0.964 1.065 0.101
HO2 Hydroperoxy radical rOO 1.331 1.430 0.099
CHCCH2CH3 1-Butyne rCC 1.457 1.556 0.099
C12H8 biphenylene rCC 1.432 1.530 0.098
SiP Silicon monophosphide rSiP 2.078 2.176 0.098
C2H5NO3 Nitric acid, ethyl ester rNO 1.407 1.503 0.096
CH3CH2SH ethanethiol rCS 1.820 1.914 0.094
O2+ diatomic oxygen cation rOO 1.116 1.209 0.092
CH3SH Methanethiol rCS 1.818 1.908 0.090
C2 Carbon diatomic rCC 1.243 1.331 0.088
C12H8 biphenylene rCC 1.524 1.436 -0.088
SiF+ silicon monofluoride cation rFSi 1.527 1.613 0.087
O2- oxygen diatomic anion rOO 1.350 1.435 0.085
CH3CHNOH Acetaldoxime rNO 1.408 1.493 0.085
HOBr Hypobromous acid rBrO 1.834 1.917 0.083
C3H3NO Oxazole rCN 1.395 1.313 -0.082
P2 Phosphorus diatomic rPP 1.893 1.975 0.082
AlP Aluminum monophosphide rAlP 2.220 2.139 -0.081
AlP Aluminum monophosphide rAlP 2.220 2.139 -0.081
AlP Aluminum monophosphide rAlP 2.220 2.139 -0.081
FO Oxygen monofluoride rFO 1.354 1.435 0.081
CF2CCl2 difluorodichloroethylene rCCl 1.706 1.786 0.080
AlC Aluminum carbide rCAl 1.955 2.035 0.080
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.160 -0.080
LiS Lithium monosulfide rLiS 2.150 2.229 0.079
CH2NOH formaldoxime rN-O 1.408 1.487 0.079
SiF3 Silicon trifluoride radical rFSi 1.565 1.643 0.078
LiCl lithium chloride rLiCl 2.021 2.098 0.077
B2 Boron diatomic rBB 1.590 1.666 0.076
AlP Aluminum monophosphide rAlP 2.220 2.295 0.075
AlP Aluminum monophosphide rAlP 2.220 2.295 0.075
AlP Aluminum monophosphide rAlP 2.220 2.295 0.075
CF3OF Trifluoromethylhypofluorite rOF 1.421 1.495 0.074
HCCCl Chloroacetylene rCCl 1.637 1.711 0.074
SiF silicon monofluoride rSiF 1.604 1.672 0.068
NO2 Nitrogen dioxide rNO 1.193 1.261 0.067
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 1.496 0.066
GaP Gallium monophosphide rPGa 2.240 2.306 0.066
GaP Gallium monophosphide rPGa 2.240 2.306 0.066
GaP Gallium monophosphide rPGa 2.240 2.306 0.066
GaP Gallium monophosphide rPGa 2.240 2.306 0.066
H2O2 Hydrogen peroxide rOO 1.475 1.535 0.060
FNO2 Nitryl fluoride rNO 1.180 1.240 0.060
SiC silicon monocarbide rCSi 1.722 1.779 0.058
HCNO fulminic acid rNO 1.199 1.256 0.057
C2H5NO3 Nitric acid, ethyl ester rNO 1.215 1.272 0.057
HCNO fulminic acid rNO 1.199 1.256 0.057
NaS Sodium sulfide rNaS 2.489 2.545 0.057
GaP Gallium monophosphide rPGa 2.250 2.306 0.056
GaP Gallium monophosphide rPGa 2.250 2.306 0.056
GaP Gallium monophosphide rPGa 2.250 2.306 0.056
GaP Gallium monophosphide rPGa 2.250 2.306 0.056
CHFClBr fluorochlorobromomethane rCBr 1.928 1.984 0.056
H2O2 Hydrogen peroxide rOH 0.950 1.004 0.054
N2O Nitrous oxide rNO 1.184 1.237 0.053
FCO Carbonyl fluoride rCF 1.326 1.379 0.053
CH3CH2SH ethanethiol rSH 1.322 1.375 0.053
CH3CH2SH ethanethiol rSH 1.322 1.375 0.053
HF Hydrogen fluoride rHF 0.917 0.969 0.053
C2H4O4 Formic acid dimer rCO 1.217 1.269 0.052
NO Nitric oxide rNO 1.154 1.205 0.051
H2CS Thioformaldehyde rCS 1.611 1.662 0.051
C3H3NO Oxazole rCO 1.357 1.408 0.050
156 molecules.