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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 PBEPBEultrafine/3-21G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.316 -107.184
H2ONH3 Water Ammonia Dimer rNH 2.983 1.764 -1.219
CH3CH2SH ethanethiol rCH 1.095 1.916 0.821
C3H6O 2-Propen-1-ol rOH 0.960 1.509 0.549
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.554 0.463
CH3CH2SH ethanethiol rCH 1.089 1.533 0.444
CH3CH2SH ethanethiol rCH 1.092 1.533 0.441
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.102 -0.438
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.103 -0.419
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.102 -0.394
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.501 0.390
CH3CH2SH ethanethiol rCC 1.528 1.916 0.388
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.461 0.374
NH3NH3 Ammonia Dimer rCC 1.394 1.032 -0.362
NH3NH3 Ammonia Dimer rCC 1.394 1.032 -0.362
NH3NH3 Ammonia Dimer rCC 1.389 1.039 -0.350
NH3NH3 Ammonia Dimer rCC 1.389 1.039 -0.350
C3H3NO Oxazole rCH 1.075 1.422 0.347
GaP Gallium monophosphide rPGa 2.450 2.120 -0.330
GaP Gallium monophosphide rPGa 2.450 2.120 -0.330
GaP Gallium monophosphide rPGa 2.450 2.120 -0.330
GaP Gallium monophosphide rPGa 2.450 2.120 -0.330
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.547 0.322
C4H8O2 Ethyl acetate rCO 1.203 1.519 0.316
CH3CH2SH ethanethiol rCS 1.820 1.533 -0.287
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.885 0.282
ClF3 Chlorine trifluoride rFCl 1.597 1.878 0.282
ClF3 Chlorine trifluoride rFCl 1.597 1.878 0.282
AlP Aluminum monophosphide rAlP 2.400 2.140 -0.260
AlP Aluminum monophosphide rAlP 2.400 2.140 -0.260
AlP Aluminum monophosphide rAlP 2.400 2.140 -0.260
Cl2 Chlorine diatomic rClCl 1.988 2.237 0.250
ClF3 Chlorine trifluoride rFCl 1.597 1.840 0.244
ClF3 Chlorine trifluoride rFCl 1.597 1.840 0.244
SCl sulfur monochloride rSCl 1.975 2.217 0.242
ClOF3 Chlorine trifluoride oxide rOCl 1.405 1.643 0.238
H2S2 Disulfane rSS 2.056 2.293 0.237
IBr Iodine monobromide rBrI 2.469 2.680 0.211
ICl Iodine monochloride rClI 2.321 2.531 0.210
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.911 0.198
GaP Gallium monophosphide rPGa 2.110 2.308 0.198
GaP Gallium monophosphide rPGa 2.110 2.308 0.198
GaP Gallium monophosphide rPGa 2.110 2.308 0.198
GaP Gallium monophosphide rPGa 2.110 2.308 0.198
ClF3 Chlorine trifluoride rFCl 1.697 1.880 0.184
ClF3 Chlorine trifluoride rFCl 1.697 1.880 0.184
ClF3 Chlorine trifluoride rFCl 1.697 1.878 0.182
ClF3 Chlorine trifluoride rFCl 1.697 1.878 0.182
SO2 Sulfur dioxide rSO 1.432 1.604 0.172
CHFClBr fluorochlorobromomethane rCCl 1.745 1.911 0.166
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.701 0.162
GaAs Gallium arsenide rGaAs 2.530 2.373 -0.157
AsCl3 Arsenous trichloride rClAs 2.166 2.314 0.149
SOF4 Sulfur tetrafluoride oxide rSO 1.409 1.556 0.147
Ar2 Argon dimer rArAr 3.758 3.611 -0.147
ClCOClCO Oxalyl chloride rCCl 1.744 1.889 0.145
C5H8O Cyclopentanone rCH 1.095 1.238 0.143
GaP Gallium monophosphide rPGa 2.450 2.308 -0.142
GaP Gallium monophosphide rPGa 2.450 2.308 -0.142
GaP Gallium monophosphide rPGa 2.450 2.308 -0.142
GaP Gallium monophosphide rPGa 2.450 2.308 -0.142
SiH2Cl2 dichlorosilane rSiCl 2.033 2.174 0.141
GaP Gallium monophosphide rPGa 2.250 2.120 -0.130
GaP Gallium monophosphide rPGa 2.250 2.120 -0.130
GaP Gallium monophosphide rPGa 2.250 2.120 -0.130
GaP Gallium monophosphide rPGa 2.250 2.120 -0.130
NS Mononitrogen monosulfide rNS 1.497 1.623 0.126
C2H5NO3 Nitric acid, ethyl ester rNO 1.407 1.533 0.126
SOF4 Sulfur tetrafluoride oxide rFS 1.596 1.722 0.126
GaP Gallium monophosphide rPGa 2.240 2.120 -0.120
GaP Gallium monophosphide rPGa 2.240 2.120 -0.120
GaP Gallium monophosphide rPGa 2.240 2.120 -0.120
GaP Gallium monophosphide rPGa 2.240 2.120 -0.120
AlP Aluminum monophosphide rAlP 2.260 2.140 -0.120
AlP Aluminum monophosphide rAlP 2.260 2.140 -0.120
AlP Aluminum monophosphide rAlP 2.260 2.140 -0.120
SF Monosulfur monofluoride rSF 1.599 1.720 0.120
CH2BrF Methane, bromofluoro- rCBr 1.915 2.031 0.116
O2 Oxygen diatomic rOO 1.208 1.321 0.113
SiP Silicon monophosphide rSiP 2.078 2.190 0.113
IF Iodine monofluoride rFI 1.910 2.022 0.112
OH- hydroxide anion rOH 0.964 1.071 0.107
AlP Aluminum monophosphide rAlP 2.400 2.296 -0.104
AlP Aluminum monophosphide rAlP 2.400 2.296 -0.104
AlP Aluminum monophosphide rAlP 2.400 2.296 -0.104
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790 1.894 0.104
HO2 Hydroperoxy radical rOO 1.331 1.433 0.102
C12H8 biphenylene rCC 1.432 1.532 0.100
SiF+ silicon monofluoride cation rFSi 1.527 1.627 0.100
GaAs Gallium arsenide rGaAs 2.530 2.629 0.099
CHCCH2CH3 1-Butyne rCC 1.457 1.556 0.099
CH3CH2SH ethanethiol rCS 1.820 1.916 0.096
O2- oxygen diatomic anion rOO 1.350 1.445 0.095
C2 Carbon diatomic rCC 1.243 1.335 0.092
SiF3 Silicon trifluoride radical rFSi 1.565 1.656 0.091
CH3SH Methanethiol rCS 1.818 1.909 0.091
CF3OF Trifluoromethylhypofluorite rOF 1.421 1.508 0.087
CH3CHNOH Acetaldoxime rNO 1.408 1.495 0.087
AlC Aluminum carbide rCAl 1.955 2.040 0.085
FO Oxygen monofluoride rFO 1.354 1.439 0.085
CF2CCl2 difluorodichloroethylene rCCl 1.706 1.789 0.083
CH2NOH formaldoxime rN-O 1.408 1.489 0.081
C12H8 biphenylene rCC 1.524 1.444 -0.080
AlP Aluminum monophosphide rAlP 2.220 2.140 -0.080
AlP Aluminum monophosphide rAlP 2.220 2.140 -0.080
AlP Aluminum monophosphide rAlP 2.220 2.140 -0.080
SiF silicon monofluoride rSiF 1.604 1.684 0.079
LiS Lithium monosulfide rLiS 2.150 2.227 0.077
C3H3NO Oxazole rCN 1.395 1.319 -0.077
AlP Aluminum monophosphide rAlP 2.220 2.296 0.076
AlP Aluminum monophosphide rAlP 2.220 2.296 0.076
AlP Aluminum monophosphide rAlP 2.220 2.296 0.076
NO2 Nitrogen dioxide rNO 1.193 1.269 0.076
HCCCl Chloroacetylene rCCl 1.637 1.712 0.076
LiCl lithium chloride rLiCl 2.021 2.096 0.075
H2O2 Hydrogen peroxide rOO 1.475 1.545 0.070
GaP Gallium monophosphide rPGa 2.240 2.308 0.068
GaP Gallium monophosphide rPGa 2.240 2.308 0.068
GaP Gallium monophosphide rPGa 2.240 2.308 0.068
GaP Gallium monophosphide rPGa 2.240 2.308 0.068
B2 Boron diatomic rBB 1.590 1.657 0.067
FNO2 Nitryl fluoride rNF 1.467 1.533 0.066
CH3CH2SH ethanethiol rSH 1.322 1.388 0.066
CH3CH2SH ethanethiol rSH 1.322 1.388 0.066
FNO2 Nitryl fluoride rNO 1.180 1.245 0.065
H2O2 Hydrogen peroxide rOH 0.950 1.013 0.063
CHFClBr fluorochlorobromomethane rCBr 1.928 1.990 0.062
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 1.492 0.062
HF Hydrogen fluoride rHF 0.917 0.978 0.062
SiH Silylidyne rSiH 1.520 1.581 0.061
NO Nitric oxide rNO 1.154 1.214 0.060
NO Nitric oxide rNO 1.154 1.214 0.060
OH Hydroxyl radical rOH 0.970 1.029 0.059
C2H5NO3 Nitric acid, ethyl ester rNO 1.215 1.274 0.059
FCO Carbonyl fluoride rCF 1.326 1.385 0.059
CH3SH Methanethiol rSH 1.329 1.387 0.058
SiH+ silicon monohydride cation rHSi 1.504 1.562 0.058
GaP Gallium monophosphide rPGa 2.250 2.308 0.058
GaP Gallium monophosphide rPGa 2.250 2.308 0.058
GaP Gallium monophosphide rPGa 2.250 2.308 0.058
GaP Gallium monophosphide rPGa 2.250 2.308 0.058
C2H4O4 Formic acid dimer rCO 1.217 1.274 0.057
H2CS Thioformaldehyde rCS 1.611 1.667 0.057
F2 Fluorine diatomic rFF 1.412 1.466 0.054
BF Boron monofluoride rBF 1.267 1.320 0.054
GeH germylidene rHGe 1.588 1.641 0.053
HO2 Hydroperoxy radical rOH 0.971 1.024 0.053
CH2NOH formaldoxime rHO 0.956 1.009 0.053
LiH Lithium Hydride rLiH 1.595 1.648 0.053
HCNO fulminic acid rNO 1.199 1.252 0.053
C4H8O2 Ethyl acetate rCO 1.345 1.397 0.052
N2O Nitrous oxide rNO 1.184 1.237 0.052
C3H3NO Oxazole rCO 1.357 1.410 0.052
HS Mercapto radical rSH 1.341 1.393 0.052
HCNO fulminic acid rNO 1.199 1.251 0.052
CH3CH2SH ethanethiol rSH 1.336 1.388 0.052
CH3CH2SH ethanethiol rSH 1.336 1.388 0.052
NaS Sodium sulfide rNaS 2.489 2.541 0.052
CH3CHNOH Acetaldoxime rOH 0.956 1.007 0.051
AsH3 Arsine rHAs 1.511 1.562 0.051
H2O Water rOH 0.958 1.008 0.050
CF3OF Trifluoromethylhypofluorite rCF 1.319 1.369 0.050
162 molecules.