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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/6-31G(2df,p)

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 4.513 2.053
Mg2 Magnesium diatomic rMgMg 3.891 2.518 -1.373
Mg2 Magnesium diatomic rMgMg 3.891 2.518 -1.373
VO Vanadium monoxide rVO 1.589 0.832 -0.757
CH3CH2SH ethanethiol rCH 1.095 1.824 0.729
ONNO NO dimer rNN 2.236 1.509 -0.727
CH3CH2SH ethanethiol rCH 1.095 1.821 0.726
Be2 Beryllium diatomic rBeBe 2.460 1.804 -0.656
Ar2 Argon dimer rArAr 3.758 4.404 0.646
C3H6O 2-Propen-1-ol rOH 0.960 1.499 0.539
Ne2 Neon dimer rNeNe 3.100 2.635 -0.465
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.083 -0.457
Al2 Aluminum diatomic rAlAl 2.701 2.257 -0.444
Al2 Aluminum diatomic rAlAl 2.701 2.257 -0.444
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.534 0.443
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.085 -0.437
CH3CH2SH ethanethiol rCH 1.089 1.525 0.436
CH3CH2SH ethanethiol rCH 1.089 1.523 0.434
CH3CH2SH ethanethiol rCH 1.092 1.525 0.433
CH3CH2SH ethanethiol rCH 1.092 1.523 0.431
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.519 0.427
C4H6O2 2,3-Butanedione rCH 1.114 1.541 0.427
Be2 Beryllium diatomic rBeBe 2.460 2.043 -0.417
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.529 0.416
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.082 -0.414
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.526 0.413
NH3NH3 Ammonia Dimer rCC 1.394 0.989 -0.405
NH3NH3 Ammonia Dimer rCC 1.389 0.995 -0.394
NH3NH3 Ammonia Dimer rCC 1.394 1.001 -0.393
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.501 0.390
NH3NH3 Ammonia Dimer rCC 1.389 1.001 -0.388
C3H3NO Oxazole rCH 1.075 1.384 0.309
C4H8O2 Ethyl acetate rCO 1.203 1.505 0.302
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.388 0.301
Al2 Aluminum diatomic rAlAl 2.701 2.999 0.298
CH3CH2SH ethanethiol rCS 1.820 1.523 -0.297
CH3CH2SH ethanethiol rCC 1.528 1.824 0.296
K2 Potassium dimer rKK 3.905 4.201 0.296
CH3CH2SH ethanethiol rCS 1.820 1.525 -0.295
CH3CH2SH ethanethiol rCC 1.528 1.821 0.293
C4H8O2 1,3-Dioxane rCH 1.095 1.381 0.286
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.509 0.284
N2O3 Dinitrogen trioxide rNN 1.864 1.582 -0.282
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.520 -0.276
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.521 -0.275
B2 Boron diatomic rBB 1.590 1.338 -0.252
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.283 0.243
LiK Lithium Potassium rLiK 3.270 3.500 0.230
N2O4 Dinitrogen tetroxide rNN 1.782 1.579 -0.203
Si2 Silicon diatomic rSiSi 2.246 2.057 -0.189
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.080 -0.160
FNO Nitrosyl fluoride rNF 1.512 1.371 -0.141
CH3CH2O Ethoxy radical rCC 1.521 1.383 -0.138
Li2 Lithium diatomic rLiLi 2.673 2.807 0.134
Li2 Lithium diatomic rLiLi 2.673 2.807 0.134
C3H3NO Oxazole rCN 1.395 1.263 -0.132
FNO3 Fluorine nitrate rNO 1.507 1.381 -0.126
C12H8 biphenylene rCC 1.524 1.413 -0.111
SiP Silicon monophosphide rSiP 2.078 1.966 -0.111
Na2 Sodium diatomic rNaNa 3.079 3.189 0.110
F2+ flourine diatomic cation rFF 1.322 1.215 -0.107
Si2 Silicon diatomic rSiSi 2.246 2.140 -0.106
CaCl calcium monochloride rClCa 2.437 2.543 0.106
NaLi lithium sodium rLiNa 2.889 2.994 0.105
NaK Sodium Potassium rNaK 3.589 3.688 0.099
HNO2 Nitrous acid rNO 1.442 1.343 -0.099
CaH Calcium monohydride rHCa 2.003 2.100 0.097
CaH Calcium monohydride rHCa 2.003 2.100 0.097
BrNO Nitrosyl bromide rNBr 2.140 2.047 -0.093
F3NO Nitrogen trifluoride oxide rNF 1.431 1.339 -0.092
BN boron nitride rBN 1.325 1.236 -0.089
BN boron nitride rBN 1.325 1.236 -0.089
H2O2 Hydrogen peroxide rOO 1.475 1.387 -0.088
H2O2 Hydrogen peroxide rOO 1.475 1.387 -0.088
C5H8O Cyclopentanone rCH 1.095 1.182 0.087
B2 Boron diatomic rBB 1.590 1.504 -0.086
B2 Boron diatomic rBB 1.590 1.504 -0.086
LiO lithium oxide rLiO 1.688 1.603 -0.085
LiO lithium oxide rLiO 1.688 1.603 -0.085
F2 Fluorine diatomic rFF 1.412 1.328 -0.083
F2 Fluorine diatomic rFF 1.412 1.328 -0.083
O3 Ozone rOO 1.278 1.195 -0.083
CH3CH(CH3)ONO Iso-propyl nitrite rON 1.414 1.331 -0.083
ClNO2 Nitryl chloride rNCl 1.840 1.757 -0.083
Cu2 Copper dimer rCuCu 2.220 2.138 -0.082
B2 Boron diatomic rBB 1.590 1.671 0.081
HOF Hypofluorous acid rFO 1.442 1.361 -0.081
CH2O2 Dioxirane rOO 1.516 1.435 -0.081
SO2Cl2 Sulfuryl chloride rSCl 2.076 1.996 -0.080
ClF3 Chlorine trifluoride rFCl 1.597 1.676 0.079
ClF3 Chlorine trifluoride rFCl 1.597 1.676 0.079
KCl Potassium Chloride rKCl 2.667 2.743 0.077
BO2 Boron dioxide rBO 1.265 1.189 -0.076
BO2 Boron dioxide rBO 1.265 1.189 -0.076
CH3ONO Methyl nitrite rNO 1.398 1.323 -0.075
HNO3 Nitric acid rNO 1.406 1.331 -0.075
CHCCH2CH3 1-Butyne rCC 1.457 1.532 0.075
FNO3 Fluorine nitrate rFO 1.409 1.334 -0.075
C12H8 biphenylene rCC 1.432 1.506 0.074
CH3NO3 Methyl nitrate rNO 1.402 1.328 -0.074
BrF5 bromine pentafluoride rFBr 1.774 1.700 -0.074
HClO4 perchloric acid rOCl 1.641 1.567 -0.074
As4 Arsenic tetramer rAsAs 2.435 2.361 -0.074
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.327 -0.073
F2O Difluorine monoxide rFO 1.405 1.333 -0.072
KBr Potassium Bromide rKBr 2.821 2.892 0.071
As2 Arsenic diatomic rAsAs 2.103 2.032 -0.071
KH Potassium hydride rHK 2.243 2.313 0.070
CF3OF Trifluoromethylhypofluorite rOF 1.421 1.351 -0.070
CF3OF Trifluoromethylhypofluorite rOF 1.421 1.351 -0.070
C2Cl2 dichloroacetylene rCC 1.246 1.177 -0.069
AlN Aluminum nitride rNAl 1.786 1.719 -0.067
Ne2+ Neon dimer cation rNeNe 1.765 1.698 -0.067
AlO Aluminum monoxide rAlO 1.618 1.684 0.066
AlO Aluminum monoxide rAlO 1.618 1.684 0.066
HOBr Hypobromous acid rBrO 1.834 1.768 -0.066
HOBr Hypobromous acid rBrO 1.834 1.768 -0.066
GaCl3 Gallium trichloride rClGa 2.180 2.115 -0.065
Se2 Selenium diatomic rSeSe 2.166 2.101 -0.065
Se2 Selenium diatomic rSeSe 2.166 2.101 -0.065
H2O3 Hydrogen trioxide rOO 1.428 1.363 -0.065
NF2 Difluoroamino radical rNF 1.370 1.306 -0.064
NF2 Difluoroamino radical rNF 1.370 1.306 -0.064
HPO HPO rPO 1.512 1.448 -0.064
TiCl Titanium Monochloride rClTi 2.265 2.328 0.064
Se2 Selenium diatomic rSeSe 2.166 2.102 -0.064
O2- oxygen diatomic anion rOO 1.350 1.287 -0.063
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.519 -0.061
CaOH Calcium monohydroxide rOCa 1.976 2.037 0.061
C5H8O 2H-Pyran, 3,4-dihydro- rCO 1.405 1.345 -0.060
N2F2 (Z)-Difluorodiazene rNF 1.384 1.325 -0.059
ClNO Nitrosyl chloride rNCl 1.975 1.916 -0.059
CO Carbon monoxide rCO 1.128 1.187 0.059
C3H8O2 Propylene glycol rOH 1.000 0.942 -0.058
BrF3 Bromine trifluoride rFBr 1.721 1.663 -0.058
B3N3H6 borazine rHN 1.050 0.993 -0.057
HNO Nitrosyl hydride rNH 1.090 1.033 -0.057
BrF3 Bromine trifluoride rFBr 1.810 1.753 -0.057
BC boron monocarbide rBC 1.491 1.434 -0.057
ClFO3 Perchloryl fluoride rFCl 1.598 1.542 -0.056
S2Cl2 Disulfur dichloride rSS 1.931 1.987 0.056
P2+ phosphorus dimer cation rPP 1.986 1.930 -0.056
C5H12O Butane, 1-methoxy- rCO 1.448 1.392 -0.056
GaAs Gallium arsenide rGaAs 2.530 2.475 -0.055
NH2OH hydroxylamine rNO 1.453 1.398 -0.055
BeCl2 Beryllium chloride rBeCl 1.750 1.805 0.055
SeO2 Selenium dioxide rSeO 1.607 1.552 -0.055
CH3CHNOH Acetaldoxime rCC 1.550 1.496 -0.054
BrF Bromine monofluoride rFBr 1.759 1.705 -0.054
C3H8O2 1,3-Propanediol rCH 1.140 1.087 -0.053
C6H5OCH3 Anisole rCO 1.399 1.346 -0.053
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560 1.507 -0.053
SeO Selenium monoxide rSeO 1.639 1.587 -0.053
C3H5Cl3 Propane, 1,2,3-trichloro- rCH 1.131 1.078 -0.053
SO Sulfur monoxide rOS 1.500 1.447 -0.053
SO Sulfur monoxide rOS 1.500 1.447 -0.053
BH Boron monohydride rBH 1.232 1.180 -0.053
SO2Cl2 Sulfuryl chloride rSO 1.443 1.391 -0.052
O2+ diatomic oxygen cation rOO 1.116 1.064 -0.052
O2+ diatomic oxygen cation rOO 1.116 1.064 -0.052
CH3CH2NH2 Ethylamine rNH 1.052 1.000 -0.052
SO Sulfur monoxide rOS 1.500 1.449 -0.052
SO Sulfur monoxide rOS 1.500 1.449 -0.052
SO Sulfur monoxide rOS 1.500 1.449 -0.052
SO Sulfur monoxide rOS 1.500 1.449 -0.052
SeO Selenium monoxide rSeO 1.639 1.588 -0.052
O2 Oxygen diatomic rOO 1.208 1.156 -0.051
BC boron monocarbide rBC 1.491 1.440 -0.051
C2H3N3 1H-1,2,4-Triazole rCN 1.377 1.326 -0.051
CuO Copper Monoxide rCuO 1.724 1.674 -0.051
CH3CHNOH Acetaldoxime rCC 1.550 1.499 -0.051
171 molecules.