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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 HF/6-311+G(3df,2p)

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C4H6 1-Methylcyclopropene rCH 1.085 4.171 3.086
Mg2 Magnesium diatomic rMgMg 3.891 6.724 2.834
C4H6 1-Methylcyclopropene rCH 1.087 3.403 2.316
FOO Dioxygen monofluoride radical rFO 1.649 3.279 1.630
Ar2 Argon diatomic rArAr 3.758 5.082 1.324
Mg2 Magnesium diatomic rMgMg 3.891 2.683 -1.208
C4H6 1-Methylcyclopropene rCC 1.476 2.242 0.766
CH3CH2SH ethanethiol rCH 1.095 1.821 0.726
CH3CH2SH ethanethiol rCH 1.095 1.821 0.726
ONNO NO dimer rNN 2.236 1.511 -0.725
CH3CH2SH ethanethiol rCH 1.095 1.817 0.722
C4H6 1-Methylcyclopropene rCH 1.087 1.806 0.719
S4 Sulfur tetramer rSS 2.155 2.847 0.692
Be2 Beryllium diatomic rBeBe 2.460 1.780 -0.680
C4H6 1-Methylcyclopropene rCH 1.098 1.762 0.664
C4H6 1-Methylcyclopropene rCH 1.098 1.748 0.650
C4H4N2 Succinonitrile rCC 1.561 1.081 -0.480
Al2 Aluminum diatomic rAlAl 2.701 2.256 -0.445
Al2 Aluminum diatomic rAlAl 2.701 2.256 -0.445
C4H10O Methyl propyl ether rCC 1.530 1.085 -0.445
CH3CH2SH ethanethiol rCH 1.089 1.522 0.433
CH3CH2SH ethanethiol rCH 1.089 1.522 0.433
C4H6 1-Methylcyclopropene rCC 1.515 1.082 -0.433
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 1.521 0.429
C4H6 1-Methylcyclopropene rCH 1.070 1.494 0.424
C2H4F2 1,2-difluoroethane rCH 1.093 1.512 0.419
C4H4N2 Succinonitrile rCH 1.123 1.536 0.413
C2H4F2 1,2-difluoroethane rCH 1.093 1.502 0.409
CH2CHCH2F Allyl Fluoride rHC 1.130 1.495 0.365
CH2CHCH2F Allyl Fluoride rHC 1.130 1.495 0.365
C4H4N2 Succinonitrile rCH 1.111 1.468 0.357
C3H3NO Isoxazole rCH 1.075 1.427 0.352
S4 Sulfur tetramer rSS 2.155 2.470 0.315
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
K2 Potassium diatomic rKK 3.905 4.201 0.296
CH3CH2SH ethanethiol rCC 1.528 1.821 0.293
CH3CH2SH ethanethiol rCC 1.528 1.821 0.293
CH3CH2SH ethanethiol rCC 1.528 1.817 0.289
C4H10O Methyl propyl ether rCH 1.099 1.387 0.288
Si2H2 disilyne rSiSi 2.215 1.938 -0.277
N2O3 Dinitrogen trioxide rNN 1.864 1.596 -0.268
C2H2+ acetylene cation rCH 1.077 1.314 0.237
Si2H2 disilyne rSiH 1.668 1.451 -0.217
S4 Sulfur tetramer rSS 2.155 1.956 -0.199
C4H6 1-Methylcyclopropene rCC 1.300 1.496 0.196
S4 Sulfur tetramer rSS 1.898 2.093 0.195
N2O4 Dinitrogen tetroxide rNN 1.782 1.588 -0.194
N2O4 Dinitrogen tetroxide rNN 1.782 1.588 -0.194
Si2H2 disilyne rSiH 1.668 1.477 -0.191
N2 Nitrogen diatomic rNN 1.213 1.067 -0.146
N2 Nitrogen diatomic rNN 1.213 1.067 -0.146
N2 Nitrogen diatomic rNN 1.213 1.067 -0.146
N2 Nitrogen diatomic rNN 1.213 1.067 -0.146
N2 Nitrogen diatomic rNN 1.213 1.067 -0.146
N2 Nitrogen diatomic rNN 1.213 1.067 -0.146
S3 Sulfur trimer rSS 1.917 2.057 0.140
Si2H2 disilyne rSiSi 2.215 2.079 -0.136
Si2H2 disilyne rSiSi 2.215 2.079 -0.136
FNO Nitrosyl fluoride rNF 1.512 1.384 -0.128
FNO Nitrosyl fluoride rNF 1.512 1.384 -0.128
CuCl Copper monochloride rCuCl 2.051 2.177 0.126
FNO3 Fluorine nitrate rNO 1.507 1.382 -0.125
SiP Silicon monophosphide rSiP 2.078 1.962 -0.116
Na2 Sodium diatomic rNaNa 3.079 3.194 0.115
Na2 Sodium diatomic rNaNa 3.079 3.194 0.115
F2+ flourine diatomic cation rFF 1.322 1.210 -0.112
NaLi lithium sodium rLiNa 2.889 3.001 0.112
NaLi lithium sodium rLiNa 2.889 3.001 0.112
Li2 Lithium diatomic rLiLi 2.673 2.785 0.112
Si2 Silicon diatomic rSiSi 2.246 2.138 -0.108
HNO2 Nitrous acid rNO 1.442 1.341 -0.101
NaO sodium monoxide rONa 2.052 1.951 -0.101
NaO sodium monoxide rONa 2.052 1.951 -0.101
LiO lithium oxide rLiO 1.688 1.589 -0.099
LiO lithium oxide rLiO 1.688 1.589 -0.099
H2O2 Hydrogen peroxide rOO 1.475 1.382 -0.093
H2O2 Hydrogen peroxide rOO 1.475 1.382 -0.093
H2O2 Hydrogen peroxide rOO 1.475 1.382 -0.093
F3NO Nitrogen trifluoride oxide rNF 1.431 1.339 -0.092
KBr Potassium Bromide rKBr 2.821 2.913 0.092
ClNO2 Nitryl chloride rNCl 1.840 1.748 -0.092
NO3 Nitrogen trioxide rNO 1.238 1.329 0.091
SO2Cl2 Sulfuryl chloride rSCl 2.076 1.987 -0.089
N2 Nitrogen diatomic rNN 1.098 1.186 0.089
N2 Nitrogen diatomic rNN 1.098 1.186 0.089
CH3CH(CH3)ONO Isopropyl nitrite rON 1.414 1.326 -0.088
F2 Fluorine diatomic rFF 1.412 1.325 -0.087
F2 Fluorine diatomic rFF 1.412 1.325 -0.087
O3 Ozone rOO 1.278 1.192 -0.086
O3 Ozone rOO 1.278 1.192 -0.086
CH2O2 Dioxirane rOO 1.516 1.431 -0.085
H2O2 Hydrogen peroxide rOO 1.475 1.391 -0.084
HOF Hypofluorous acid rFO 1.442 1.359 -0.083
HOF Hypofluorous acid rFO 1.442 1.359 -0.083
CaBr Calcium monobromide rCaBr 2.594 2.675 0.082
CuF Copper monofluoride rCuF 1.745 1.826 0.081
Si2H2 disilyne rSiH 1.668 1.748 0.080
C3H3NO Isoxazole rCC 1.356 1.277 -0.079
KCl Potassium Chloride rKCl 2.667 2.746 0.079
CH3ONO Methyl nitrite rNO 1.398 1.320 -0.078
BH3CO Borane carbonyl rBC 1.534 1.612 0.078
BO2 Boron dioxide rBO 1.265 1.188 -0.077
BO2 Boron dioxide rBO 1.265 1.188 -0.077
FNO3 Fluorine nitrate rFO 1.409 1.332 -0.077
H2COO Dioxymethyl radical rCO 1.272 1.195 -0.077
HNO3 Nitric acid rNO 1.406 1.330 -0.076
CH3NO3 Methyl nitrate rNO 1.402 1.326 -0.076
HNO3 Nitric acid rNO 1.406 1.330 -0.076
F2O Difluorine monoxide rFO 1.405 1.330 -0.075
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.326 -0.074
C2Cl2 dichloroacetylene rCC 1.246 1.174 -0.072
CuO Copper Monoxide rCuO 1.724 1.795 0.071
HPO Hydrogen phosphorus oxide rPO 1.512 1.444 -0.068
AlO Aluminum monoxide rAlO 1.618 1.686 0.068
AlO Aluminum monoxide rAlO 1.618 1.686 0.068
NF2 Difluoroamino radical rNF 1.370 1.304 -0.066
NF2 Difluoroamino radical rNF 1.370 1.304 -0.066
KH Potassium hydride rKH 2.243 2.308 0.065
KH Potassium hydride rKH 2.243 2.308 0.065
HCF Fluoromethylene rCH 1.138 1.073 -0.065
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.516 -0.064
ClNO Nitrosyl chloride rNCl 1.975 1.911 -0.064
ClFO3 Perchloryl fluoride rFCl 1.598 1.534 -0.064
ClNO Nitrosyl chloride rNCl 1.975 1.912 -0.063
C4H8O2 Ethyl acetate rCO 1.448 1.511 0.063
C5H8O 2H-Pyran, 3,4-dihydro- rCO 1.405 1.343 -0.062
GaCl3 Gallium trichloride rClGa 2.180 2.118 -0.062
N2F2 (Z)-Difluorodiazene rNF 1.384 1.323 -0.061
SO Sulfur monoxide rOS 1.500 1.440 -0.060
SO Sulfur monoxide rOS 1.500 1.440 -0.060
HNO Nitrosyl hydride rNH 1.090 1.030 -0.060
NH2OH hydroxylamine rNO 1.453 1.393 -0.060
BrF5 bromine pentafluoride rFBr 1.774 1.714 -0.060
HNO Nitrosyl hydride rNH 1.090 1.031 -0.060
NHF2 difluoramine rNF 1.400 1.341 -0.059
NH2OH hydroxylamine rNO 1.453 1.394 -0.059
NH2OH hydroxylamine rNO 1.453 1.394 -0.059
C3H8O2 Propylene glycol rOH 1.000 0.941 -0.059
CH3CSNH2 Ethanethioamide rHN 1.050 0.991 -0.059
SO Sulfur monoxide rOS 1.500 1.442 -0.058
SO Sulfur monoxide rOS 1.500 1.442 -0.058
SO Sulfur monoxide rOS 1.500 1.442 -0.058
SO Sulfur monoxide rOS 1.500 1.442 -0.058
SO Sulfur monoxide rOS 1.500 1.442 -0.058
SO Sulfur monoxide rOS 1.500 1.442 -0.058
SO2Cl2 Sulfuryl chloride rSO 1.443 1.385 -0.058
CFCl chlorofluoromethylene rCF 1.320 1.262 -0.058
CH3CHNOH Acetaldoxime rCC 1.550 1.494 -0.056
C3H8O2 1,3-Propanediol rCH 1.140 1.084 -0.056
C6H5OCH3 Anisole rCO 1.399 1.343 -0.056
C6H6 Fulvene rCH 1.130 1.074 -0.056
C5H12O Butane, 1-methoxy- rCO 1.448 1.392 -0.056
ZnCN Zinc monocyanide rCZn 1.950 2.005 0.056
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560 1.505 -0.055
FSN Thiazyl fluoride rFS 1.643 1.588 -0.055
C5H6 Propellane rCC 1.596 1.541 -0.055
C3H5Cl3 Propane, 1,2,3-trichloro- rCH 1.131 1.077 -0.054
HOCl hypochlorous acid rClO 1.697 1.644 -0.054
HOCl hypochlorous acid rClO 1.697 1.644 -0.054
CH3CH2NH2 Ethylamine rNH 1.052 0.999 -0.053
HOBr Hypobromous acid rBrO 1.834 1.781 -0.053
HOBr Hypobromous acid rBrO 1.834 1.781 -0.053
C5H10 2-Pentene, (E)- rCC 1.576 1.524 -0.052
NHCl2 dichloroamine rNCl 1.760 1.708 -0.052
GaAs Gallium arsenide rGaAs 2.530 2.582 0.052
SeO2 Selenium dioxide rSeO 1.607 1.555 -0.052
SeO2 Selenium dioxide rSeO 1.607 1.555 -0.052
BH3PH3 borane phosphine rBP 1.937 1.989 0.052
SO+ sulfur monoxide cation rOS 1.424 1.373 -0.051
CaBr2 Calcium dibromide rCaBr 2.616 2.667 0.051
GaO Gallium monoxide rOGa 1.743 1.794 0.051
Cl2O Dichlorine monoxide rClO 1.696 1.646 -0.050
177 molecules.