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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/CEP-121G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 6.922 4.462
Mg2 Magnesium diatomic rMgMg 3.891 7.494 3.603
C5H6 1,3-Cyclopentadiene rCC 1.340 3.323 1.983
H2ONH3 Water Ammonia Dimer rNH 2.983 2.108 -0.875
CH3CH2SH ethanethiol rCH 1.095 1.836 0.741
CH3CH2SH ethanethiol rCH 1.095 1.834 0.739
C3H6O 2-Propen-1-ol rOH 0.960 1.509 0.549
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.084 -0.456
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.541 0.450
CH3CH2SH ethanethiol rCH 1.089 1.533 0.444
CH3CH2SH ethanethiol rCH 1.089 1.532 0.443
CH3CH2SH ethanethiol rCH 1.092 1.533 0.441
C4H6O2 2,3-Butanedione rCH 1.114 1.554 0.440
CH3CH2SH ethanethiol rCH 1.092 1.532 0.440
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.086 -0.436
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.528 0.436
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.538 0.425
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.535 0.422
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.082 -0.414
Be2 Beryllium diatomic rBeBe 2.460 2.053 -0.407
Be2 Beryllium diatomic rBeBe 2.460 2.053 -0.407
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.512 0.401
NH3NH3 Ammonia Dimer rCC 1.394 0.994 -0.400
NH3NH3 Ammonia Dimer rCC 1.389 0.999 -0.390
NH3NH3 Ammonia Dimer rCC 1.394 1.004 -0.390
NH3NH3 Ammonia Dimer rCC 1.389 1.005 -0.384
C5H6 1,3-Cyclopentadiene rCC 1.460 1.076 -0.384
C3H3NO Oxazole rCH 1.075 1.392 0.317
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.401 0.314
C4H8O2 Ethyl acetate rCO 1.203 1.516 0.313
CH3CH2SH ethanethiol rCC 1.528 1.836 0.308
CH3CH2SH ethanethiol rCC 1.528 1.834 0.306
Al2 Aluminum diatomic rAlAl 2.701 3.000 0.299
C4H8O2 1,3-Dioxane rCH 1.095 1.393 0.298
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.520 0.295
CH3CH2SH ethanethiol rCS 1.820 1.532 -0.288
CH3CH2SH ethanethiol rCS 1.820 1.533 -0.287
N2O3 Dinitrogen trioxide rNN 1.864 1.588 -0.276
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.528 -0.268
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.529 -0.267
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.296 0.256
B2 Boron diatomic rBB 1.590 1.344 -0.246
C5H6 1,3-Cyclopentadiene rCC 1.540 1.336 -0.204
N2O4 Dinitrogen tetroxide rNN 1.782 1.589 -0.193
Si2 Silicon diatomic rSiSi 2.246 2.070 -0.176
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.089 -0.151
CH3CH2O Ethoxy radical rCC 1.521 1.398 -0.123
C3H3NO Oxazole rCN 1.395 1.273 -0.123
FNO Nitrosyl fluoride rNF 1.512 1.394 -0.118
Li2 Lithium diatomic rLiLi 2.673 2.790 0.117
Li2 Lithium diatomic rLiLi 2.673 2.790 0.117
NaLi lithium sodium rLiNa 2.889 3.005 0.116
FNO3 Fluorine nitrate rNO 1.507 1.395 -0.112
ClF3 Chlorine trifluoride rFCl 1.597 1.705 0.108
ClF3 Chlorine trifluoride rFCl 1.597 1.705 0.108
NO3 Nitrogen trioxide rNO 1.238 1.345 0.108
C12H8 biphenylene rCC 1.524 1.422 -0.102
C5H8O Cyclopentanone rCH 1.095 1.196 0.101
B2 Boron diatomic rBB 1.590 1.686 0.096
SiP Silicon monophosphide rSiP 2.078 1.983 -0.094
F2+ flourine diatomic cation rFF 1.322 1.231 -0.091
HNO2 Nitrous acid rNO 1.442 1.355 -0.087
AlO Aluminum monoxide rAlO 1.618 1.704 0.086
AlO Aluminum monoxide rAlO 1.618 1.704 0.086
ClNO Nitrosyl chloride rNCl 1.975 1.890 -0.085
C12H8 biphenylene rCC 1.432 1.516 0.084
S2Cl2 Disulfur dichloride rSS 1.931 2.015 0.084
CHCCH2CH3 1-Butyne rCC 1.457 1.539 0.082
BN boron nitride rBN 1.325 1.243 -0.082
BN boron nitride rBN 1.325 1.243 -0.082
PS phosphorus sulfide rPS 1.900 1.980 0.080
PS phosphorus sulfide rPS 1.900 1.980 0.080
B2 Boron diatomic rBB 1.590 1.512 -0.078
B2 Boron diatomic rBB 1.590 1.513 -0.077
F3NO Nitrogen trifluoride oxide rNF 1.431 1.355 -0.076
CO Carbon monoxide rCO 1.128 1.204 0.076
ClNO2 Nitryl chloride rNCl 1.840 1.765 -0.075
H2O2 Hydrogen peroxide rOO 1.475 1.401 -0.074
H2O2 Hydrogen peroxide rOO 1.475 1.401 -0.074
SiP Silicon monophosphide rSiP 2.078 2.150 0.072
NS Mononitrogen monosulfide rNS 1.497 1.569 0.072
CH3CH(CH3)ONO Iso-propyl nitrite rON 1.414 1.343 -0.071
CP Carbon monophosphide rCP 1.562 1.633 0.071
F2 Fluorine diatomic rFF 1.412 1.342 -0.070
F2 Fluorine diatomic rFF 1.412 1.342 -0.070
BO2 Boron dioxide rBO 1.265 1.197 -0.069
BO2 Boron dioxide rBO 1.265 1.197 -0.069
CH2O2 Dioxirane rOO 1.516 1.451 -0.065
HOF Hypofluorous acid rFO 1.442 1.378 -0.064
O3 Ozone rOO 1.278 1.215 -0.063
CH3ONO Methyl nitrite rNO 1.398 1.335 -0.063
Al2 Aluminum diatomic rAlAl 2.701 2.764 0.063
Al2 Aluminum diatomic rAlAl 2.701 2.764 0.063
C2Cl2 dichloroacetylene rCC 1.246 1.183 -0.063
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.338 -0.062
HNO3 Nitric acid rNO 1.406 1.344 -0.062
NCl nitrogen monochloride rNCl 1.611 1.672 0.062
CH3NO3 Methyl nitrate rNO 1.402 1.341 -0.061
FNO3 Fluorine nitrate rFO 1.409 1.351 -0.058
HNO Nitrosyl hydride rNH 1.090 1.033 -0.058
ClS2 Sulfur chloride rSS 1.906 1.963 0.057
BeCl2 Beryllium chloride rBeCl 1.750 1.807 0.057
C2 Carbon diatomic rCC 1.243 1.298 0.056
C2 Carbon diatomic rCC 1.243 1.298 0.056
F2O Difluorine monoxide rFO 1.405 1.350 -0.055
B2 Boron diatomic rBB 1.590 1.645 0.055
B2 Boron diatomic rBB 1.590 1.645 0.055
SO2Cl2 Sulfuryl chloride rSCl 2.076 2.021 -0.055
AlN Aluminum nitride rNAl 1.786 1.841 0.055
AlN Aluminum nitride rNAl 1.786 1.841 0.055
CF3OF Trifluoromethylhypofluorite rOF 1.421 1.366 -0.055
CF3OF Trifluoromethylhypofluorite rOF 1.421 1.366 -0.055
Si2H6 disilane rSiSi 2.320 2.373 0.053
B3N3H6 borazine rHN 1.050 0.997 -0.053
C3H8O2 1,3-Propanediol rCH 1.140 1.087 -0.053
C3H5Cl3 Propane, 1,2,3-trichloro- rCH 1.131 1.079 -0.052
C6H6 Fulvene rCH 1.130 1.078 -0.052
BC boron monocarbide rBC 1.491 1.439 -0.052
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.528 -0.052
C3H8O2 Propylene glycol rOH 1.000 0.949 -0.051
H2O3 Hydrogen trioxide rOO 1.428 1.378 -0.050
PCl phosphorus chloride rPCl 2.018 2.068 0.050
122 molecules.