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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 MP2/6-31+G**

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.325 -107.175
Be2 Beryllium diatomic rBeBe 2.460 4.262 1.802
H2ONH3 Water Ammonia Dimer rNH 2.983 1.972 -1.011
H2ONH3 Water Ammonia Dimer rNH 2.983 1.991 -0.992
H2ONH3 Water Ammonia Dimer rNH 2.983 1.991 -0.992
CH3CH2SH ethanethiol rCH 1.095 1.824 0.729
CH3CH2SH ethanethiol rCH 1.095 1.824 0.729
CH3CH2SH ethanethiol rCH 1.095 1.824 0.729
CH3CH2SH ethanethiol rCH 1.095 1.820 0.725
Be2 Beryllium diatomic rBeBe 2.460 1.800 -0.660
Mg2 Magnesium diatomic rMgMg 3.891 4.444 0.554
Mg2 Magnesium diatomic rMgMg 3.891 4.444 0.554
C3H6O 2-Propen-1-ol rOH 0.960 1.493 0.533
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.087 -0.453
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.532 0.441
Be2 Beryllium diatomic rBeBe 2.460 2.024 -0.436
CH3CH2SH ethanethiol rCH 1.089 1.522 0.433
CH3CH2SH ethanethiol rCH 1.089 1.522 0.433
CH3CH2SH ethanethiol rCH 1.089 1.522 0.433
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.090 -0.432
CH3CH2SH ethanethiol rCH 1.089 1.521 0.432
CH3CH2SH ethanethiol rCH 1.092 1.522 0.430
CH3CH2SH ethanethiol rCH 1.092 1.522 0.430
CH3CH2SH ethanethiol rCH 1.092 1.522 0.430
CH3CH2SH ethanethiol rCH 1.092 1.521 0.429
C4H6O2 2,3-Butanedione rCH 1.114 1.538 0.424
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.526 0.413
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.524 0.411
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.090 -0.406
GaP Gallium monophosphide rPGa 2.450 2.058 -0.392
GaP Gallium monophosphide rPGa 2.450 2.058 -0.392
GaP Gallium monophosphide rPGa 2.450 2.058 -0.392
GaP Gallium monophosphide rPGa 2.450 2.058 -0.392
NH3NH3 Ammonia Dimer rCC 1.394 1.003 -0.391
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.498 0.387
NH3NH3 Ammonia Dimer rCC 1.394 1.012 -0.382
NH3NH3 Ammonia Dimer rCC 1.394 1.012 -0.382
NH3NH3 Ammonia Dimer rCC 1.394 1.013 -0.381
NH3NH3 Ammonia Dimer rCC 1.389 1.009 -0.380
NH3NH3 Ammonia Dimer rCC 1.389 1.014 -0.375
NH3NH3 Ammonia Dimer rCC 1.389 1.017 -0.372
NH3NH3 Ammonia Dimer rCC 1.389 1.017 -0.372
AlP Aluminum monophosphide rAlP 2.400 2.053 -0.347
AlP Aluminum monophosphide rAlP 2.400 2.053 -0.347
AlP Aluminum monophosphide rAlP 2.400 2.053 -0.347
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.420 0.333
C4H8O2 1,3-Dioxane rCH 1.095 1.412 0.317
C3H3NO Oxazole rCH 1.075 1.392 0.317
Ar2 Argon dimer rArAr 3.758 4.060 0.302
C4H8O2 Ethyl acetate rCO 1.203 1.504 0.301
CH3CH2SH ethanethiol rCS 1.820 1.521 -0.299
CH3CH2SH ethanethiol rCS 1.820 1.522 -0.298
CH3CH2SH ethanethiol rCS 1.820 1.522 -0.298
CH3CH2SH ethanethiol rCS 1.820 1.522 -0.298
CH3CH2SH ethanethiol rCC 1.528 1.824 0.296
CH3CH2SH ethanethiol rCC 1.528 1.824 0.296
CH3CH2SH ethanethiol rCC 1.528 1.824 0.296
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.518 0.293
CH3CH2SH ethanethiol rCC 1.528 1.820 0.292
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.516 -0.280
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.518 -0.278
FO2 Dioxygen monofluoride rFO 1.649 1.385 -0.264
Al2 Aluminum diatomic rAlAl 2.701 2.954 0.253
GaP Gallium monophosphide rPGa 2.450 2.206 -0.244
GaP Gallium monophosphide rPGa 2.450 2.206 -0.244
GaP Gallium monophosphide rPGa 2.450 2.206 -0.244
GaP Gallium monophosphide rPGa 2.450 2.206 -0.244
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.264 0.224
Al2 Aluminum diatomic rAlAl 2.701 2.478 -0.223
Al2 Aluminum diatomic rAlAl 2.701 2.478 -0.223
C3H7SH 1-Propanethiol rSH 1.336 1.125 -0.211
AlP Aluminum monophosphide rAlP 2.260 2.053 -0.207
AlP Aluminum monophosphide rAlP 2.260 2.053 -0.207
AlP Aluminum monophosphide rAlP 2.260 2.053 -0.207
B2 Boron diatomic rBB 1.590 1.391 -0.199
AlP Aluminum monophosphide rAlP 2.400 2.202 -0.198
AlP Aluminum monophosphide rAlP 2.400 2.202 -0.198
AlP Aluminum monophosphide rAlP 2.400 2.202 -0.198
GaP Gallium monophosphide rPGa 2.250 2.058 -0.192
GaP Gallium monophosphide rPGa 2.250 2.058 -0.192
GaP Gallium monophosphide rPGa 2.250 2.058 -0.192
GaP Gallium monophosphide rPGa 2.250 2.058 -0.192
GaP Gallium monophosphide rPGa 2.240 2.058 -0.182
GaP Gallium monophosphide rPGa 2.240 2.058 -0.182
GaP Gallium monophosphide rPGa 2.240 2.058 -0.182
GaP Gallium monophosphide rPGa 2.240 2.058 -0.182
ClF3 Chlorine trifluoride rFCl 1.597 1.778 0.182
ClF3 Chlorine trifluoride rFCl 1.597 1.778 0.182
Si2 Silicon diatomic rSiSi 2.246 2.073 -0.173
AlP Aluminum monophosphide rAlP 2.220 2.053 -0.167
AlP Aluminum monophosphide rAlP 2.220 2.053 -0.167
AlP Aluminum monophosphide rAlP 2.220 2.053 -0.167
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.077 -0.163
K2 Potassium dimer rKK 3.905 4.063 0.158
FO Oxygen monofluoride rFO 1.354 1.510 0.156
NO3 Nitrogen trioxide rNO 1.238 1.391 0.153
CaOH Calcium monohydroxide rOCa 1.976 2.119 0.143
AlN Aluminum nitride rNAl 1.786 1.645 -0.141
ONNO NO dimer rNN 2.236 2.097 -0.139
CaCl calcium monochloride rClCa 2.437 2.572 0.135
CaF Calcium monofluoride rFCa 1.967 2.102 0.135
C5H8O Cyclopentanone rCH 1.095 1.226 0.131
CH3CH2O Ethoxy radical rCC 1.521 1.393 -0.128
LiK Lithium Potassium rLiK 3.270 3.398 0.128
ClFO3 Perchloryl fluoride rFCl 1.598 1.716 0.118
Li2 Lithium diatomic rLiLi 2.673 2.787 0.114
Li2 Lithium diatomic rLiLi 2.673 2.787 0.114
CaH Calcium monohydride rHCa 2.003 2.111 0.109
CaH Calcium monohydride rHCa 2.003 2.111 0.109
BC boron monocarbide rBC 1.491 1.387 -0.105
C12H8 biphenylene rCC 1.524 1.422 -0.102
C12H8 biphenylene rCC 1.524 1.422 -0.102
KF Potassium Fluoride rKF 2.171 2.273 0.101
GaP Gallium monophosphide rPGa 2.110 2.206 0.096
GaP Gallium monophosphide rPGa 2.110 2.206 0.096
GaP Gallium monophosphide rPGa 2.110 2.206 0.096
GaP Gallium monophosphide rPGa 2.110 2.206 0.096
KCl Potassium Chloride rKCl 2.667 2.762 0.095
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.698 0.095
NaLi lithium sodium rLiNa 2.889 2.982 0.093
Na2 Sodium diatomic rNaNa 3.079 3.171 0.092
C3H3NO Oxazole rCN 1.395 1.304 -0.091
F2+ flourine diatomic cation rFF 1.322 1.412 0.090
ONNO NO dimer rNN 2.236 2.150 -0.086
N2O4 Dinitrogen tetroxide rNN 1.782 1.868 0.086
N2O4 Dinitrogen tetroxide rNN 1.782 1.868 0.086
N2O4 Dinitrogen tetroxide rNN 1.782 1.868 0.086
KBr Potassium Bromide rKBr 2.821 2.906 0.085
SiP Silicon monophosphide rSiP 2.078 1.993 -0.085
VO Vanadium monoxide rVO 1.589 1.506 -0.083
SiP Silicon monophosphide rSiP 2.078 1.996 -0.082
ClF3 Chlorine trifluoride rFCl 1.697 1.778 0.082
ClF3 Chlorine trifluoride rFCl 1.697 1.778 0.082
FNO Nitrosyl fluoride rNF 1.512 1.593 0.081
FNO Nitrosyl fluoride rNF 1.512 1.593 0.081
FNO Nitrosyl fluoride rNF 1.512 1.593 0.081
C2 Carbon diatomic rCC 1.243 1.323 0.081
C2 Carbon diatomic rCC 1.243 1.323 0.081
FNO2 Nitryl fluoride rNF 1.467 1.548 0.081
PS phosphorus sulfide rPS 1.900 1.820 -0.080
PS phosphorus sulfide rPS 1.900 1.820 -0.080
MgOH magnesium hydroxide rMgO 1.767 1.845 0.078
C12H8 biphenylene rCC 1.432 1.508 0.076
C12H8 biphenylene rCC 1.432 1.508 0.076
Si2 Silicon diatomic rSiSi 2.246 2.171 -0.075
CHCCH2CH3 1-Butyne rCC 1.457 1.531 0.074
SF Monosulfur monofluoride rSF 1.599 1.673 0.074
N2O3 Dinitrogen trioxide rNN 1.864 1.937 0.073
N2O3 Dinitrogen trioxide rNN 1.864 1.935 0.071
N2O3 Dinitrogen trioxide rNN 1.864 1.935 0.071
O2+ diatomic oxygen cation rOO 1.116 1.187 0.071
O2+ diatomic oxygen cation rOO 1.116 1.187 0.071
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.783 0.070
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.330 -0.070
SO Sulfur monoxide rSO 1.481 1.551 0.070
SO Sulfur monoxide rSO 1.481 1.551 0.070
C3H7SH 1-Propanethiol rCS 1.820 1.752 -0.068
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.332 -0.068
FNO3 Fluorine nitrate rNO 1.507 1.575 0.068
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.332 -0.068
O2 Oxygen diatomic rOO 1.208 1.274 0.067
SO2F2 Sulfuryl fluoride rFS 1.530 1.596 0.066
NS Mononitrogen monosulfide rNS 1.497 1.432 -0.065
B2 Boron diatomic rBB 1.590 1.525 -0.065
B2 Boron diatomic rBB 1.590 1.525 -0.065
HClO4 perchloric acid rOCl 1.641 1.705 0.064
BrNO Nitrosyl bromide rNBr 2.140 2.204 0.064
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.517 -0.063
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.517 -0.063
SeO Selenium monoxide rSeO 1.639 1.702 0.063
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.518 -0.062
F2SO Thionyl Fluoride rFS 1.585 1.647 0.062
GeF Germanium monofluoride rFGe 1.745 1.807 0.062
Ne2 Neon dimer rNeNe 3.100 3.160 0.060
CH3CHNOH Acetaldoxime rCC 1.550 1.492 -0.058
CH3CHNOH Acetaldoxime rCC 1.550 1.492 -0.058
CH3CHNOH Acetaldoxime rCC 1.550 1.492 -0.058
AlP Aluminum monophosphide rAlP 2.260 2.202 -0.058
AlP Aluminum monophosphide rAlP 2.260 2.202 -0.058
AlP Aluminum monophosphide rAlP 2.260 2.202 -0.058
GeF+ Germanium monofluoride cation rFGe 1.665 1.723 0.058
CH3CHNOH Acetaldoxime rCC 1.550 1.492 -0.058
NaF sodium fluoride rNaF 1.926 1.983 0.057
NaF sodium fluoride rNaF 1.926 1.983 0.057
SO+ sulfur monoxide cation rOS 1.424 1.481 0.057
HCF Fluoromethylene rCH 1.138 1.082 -0.056
Li2O dilithium oxide rLiO 1.606 1.662 0.056
GaCl3 Gallium trichloride rClGa 2.180 2.125 -0.055
Se2 Selenium diatomic rSeSe 2.166 2.221 0.055
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.593 0.054
As2 Arsenic diatomic rAsAs 2.103 2.157 0.054
KH Potassium hydride rHK 2.243 2.296 0.054
ClNO Nitrosyl chloride rNCl 1.975 2.029 0.054
AsN Arsenic mononitride rNAs 1.618 1.672 0.054
ClNO Nitrosyl chloride rNCl 1.975 2.029 0.054
ClNO Nitrosyl chloride rNCl 1.975 2.029 0.054
BrF5 bromine pentafluoride rFBr 1.689 1.742 0.053
SSO Disulfur monoxide rSO 1.456 1.509 0.053
SSO Disulfur monoxide rSO 1.456 1.509 0.053
SSO Disulfur monoxide rSO 1.456 1.509 0.053
LiBr Lithium Bromide rLiBr 2.170 2.223 0.053
GaP Gallium monophosphide rPGa 2.110 2.058 -0.052
GaP Gallium monophosphide rPGa 2.110 2.058 -0.052
GaP Gallium monophosphide rPGa 2.110 2.058 -0.052
GaP Gallium monophosphide rPGa 2.110 2.058 -0.052
C5H10 2-Pentene, (E)- rCC 1.576 1.524 -0.052
C5H10 2-Pentene, (E)- rCC 1.576 1.524 -0.052
C5H10 2-Pentene, (E)- rCC 1.576 1.524 -0.052
BH Boron monohydride rBH 1.232 1.181 -0.051
H2SO4 Sulfuric acid rSO 1.574 1.625 0.051
H2SO4 Sulfuric acid rSO 1.574 1.625 0.051
H2SO4 Sulfuric acid rSO 1.574 1.625 0.051
GaF Gallium monofluoride rFGa 1.774 1.825 0.051
SO Sulfur monoxide rOS 1.500 1.551 0.050
SO Sulfur monoxide rOS 1.500 1.551 0.050
SO2 Sulfur dioxide rSO 1.432 1.482 0.050
SO2 Sulfur dioxide rSO 1.432 1.482 0.050
SO2 Sulfur dioxide rSO 1.432 1.482 0.050
218 molecules.