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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-31G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 6.930 4.470
Mg2 Magnesium diatomic rMgMg 3.891 7.494 3.604
C5H6 1,3-Cyclopentadiene rCC 1.340 3.343 2.003
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 1.513 0.553
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.088 -0.452
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.543 0.452
CH3CH2SH ethanethiol rCH 1.089 1.538 0.449
CH3CH2SH ethanethiol rCH 1.089 1.538 0.449
CH3CH2SH ethanethiol rCH 1.092 1.538 0.446
CH3CH2SH ethanethiol rCH 1.092 1.538 0.446
C4H6O2 2,3-Butanedione rCH 1.114 1.557 0.443
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.532 0.440
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.090 -0.432
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.542 0.429
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.540 0.427
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.086 -0.410
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.518 0.407
NH3NH3 Ammonia Dimer rCC 1.394 0.998 -0.396
NH3NH3 Ammonia Dimer rCC 1.394 1.008 -0.386
NH3NH3 Ammonia Dimer rCC 1.389 1.003 -0.386
NH3NH3 Ammonia Dimer rCC 1.389 1.008 -0.381
C5H6 1,3-Cyclopentadiene rCC 1.460 1.079 -0.381
Be2 Beryllium diatomic rBeBe 2.460 2.111 -0.349
Be2 Beryllium diatomic rBeBe 2.460 2.111 -0.349
Na2 Sodium diatomic rNaNa 3.079 3.418 0.339
C4H8O2 Ethyl acetate rCO 1.203 1.521 0.318
C3H3NO Oxazole rCH 1.075 1.393 0.318
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.401 0.314
CH3CH2SH ethanethiol rCC 1.528 1.836 0.308
CH3CH2SH ethanethiol rCC 1.528 1.834 0.306
Al2 Aluminum diatomic rAlAl 2.701 3.001 0.300
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.525 0.300
C4H8O2 1,3-Dioxane rCH 1.095 1.394 0.299
Li2 Lithium diatomic rLiLi 2.673 2.967 0.294
Li2 Lithium diatomic rLiLi 2.673 2.967 0.294
N2O3 Dinitrogen trioxide rNN 1.864 1.581 -0.283
CH3CH2SH ethanethiol rCS 1.820 1.538 -0.282
CH3CH2SH ethanethiol rCS 1.820 1.538 -0.282
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.532 -0.264
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.533 -0.263
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.294 0.254
B2 Boron diatomic rBB 1.590 1.393 -0.197
N2O4 Dinitrogen tetroxide rNN 1.782 1.586 -0.196
C5H6 1,3-Cyclopentadiene rCC 1.540 1.353 -0.187
NaLi lithium sodium rLiNa 2.889 3.053 0.164
Si2 Silicon diatomic rSiSi 2.246 2.083 -0.163
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.089 -0.151
FNO Nitrosyl fluoride rNF 1.512 1.389 -0.123
CH3CH2O Ethoxy radical rCC 1.521 1.400 -0.121
B2 Boron diatomic rBB 1.590 1.709 0.119
C3H3NO Oxazole rCN 1.395 1.278 -0.117
LiF lithium fluoride rLiF 1.564 1.676 0.113
LiF lithium fluoride rLiF 1.564 1.676 0.113
ClNO Nitrosyl chloride rNCl 1.975 1.863 -0.112
FNO3 Fluorine nitrate rNO 1.507 1.395 -0.112
NO3 Nitrogen trioxide rNO 1.238 1.347 0.109
C5H8O Cyclopentanone rCH 1.095 1.202 0.107
ClF3 Chlorine trifluoride rFCl 1.597 1.703 0.107
ClF3 Chlorine trifluoride rFCl 1.597 1.703 0.107
LiO lithium oxide rLiO 1.688 1.793 0.104
LiO lithium oxide rLiO 1.688 1.793 0.104
C12H8 biphenylene rCC 1.524 1.430 -0.094
C12H8 biphenylene rCC 1.432 1.523 0.091
NaCl Sodium Chloride rNaCl 2.361 2.452 0.091
NaCl Sodium Chloride rNaCl 2.361 2.452 0.091
F2+ flourine diatomic cation rFF 1.322 1.231 -0.091
HNO2 Nitrous acid rNO 1.442 1.355 -0.087
PS phosphorus sulfide rPS 1.900 1.986 0.086
PS phosphorus sulfide rPS 1.900 1.986 0.086
CHCCH2CH3 1-Butyne rCC 1.457 1.543 0.086
LiCl lithium chloride rLiCl 2.021 2.106 0.085
LiCl lithium chloride rLiCl 2.021 2.106 0.085
S2Cl2 Disulfur dichloride rSS 1.931 2.016 0.085
AlO Aluminum monoxide rAlO 1.618 1.703 0.085
AlO Aluminum monoxide rAlO 1.618 1.703 0.085
SiP Silicon monophosphide rSiP 2.078 1.993 -0.084
NaS Sodium sulfide rNaS 2.489 2.572 0.083
CO Carbon monoxide rCO 1.128 1.211 0.083
CP Carbon monophosphide rCP 1.562 1.644 0.082
C2 Carbon diatomic rCC 1.243 1.324 0.082
C2 Carbon diatomic rCC 1.243 1.324 0.082
B2 Boron diatomic rBB 1.590 1.671 0.081
B2 Boron diatomic rBB 1.590 1.671 0.081
SiP Silicon monophosphide rSiP 2.078 2.159 0.081
ClNO2 Nitryl chloride rNCl 1.840 1.762 -0.078
NS Mononitrogen monosulfide rNS 1.497 1.573 0.076
F3NO Nitrogen trifluoride oxide rNF 1.431 1.356 -0.075
H2O2 Hydrogen peroxide rOO 1.475 1.401 -0.074
H2O2 Hydrogen peroxide rOO 1.475 1.401 -0.074
CH3CH(CH3)ONO Iso-propyl nitrite rON 1.414 1.341 -0.073
BN boron nitride rBN 1.325 1.254 -0.071
BN boron nitride rBN 1.325 1.254 -0.071
F2 Fluorine diatomic rFF 1.412 1.343 -0.069
F2 Fluorine diatomic rFF 1.412 1.343 -0.069
Al2 Aluminum diatomic rAlAl 2.701 2.767 0.066
Al2 Aluminum diatomic rAlAl 2.701 2.767 0.066
CH2O2 Dioxirane rOO 1.516 1.450 -0.066
HOF Hypofluorous acid rFO 1.442 1.378 -0.064
LiS Lithium monosulfide rLiS 2.150 2.213 0.064
LiOH lithium hydroxide rLiO 1.582 1.645 0.063
BO2 Boron dioxide rBO 1.265 1.202 -0.063
BO2 Boron dioxide rBO 1.265 1.202 -0.063
CH3ONO Methyl nitrite rNO 1.398 1.335 -0.063
NCl nitrogen monochloride rNCl 1.611 1.673 0.063
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.337 -0.063
BeCl2 Beryllium chloride rBeCl 1.750 1.812 0.062
HNO3 Nitric acid rNO 1.406 1.345 -0.061
CH3NO3 Methyl nitrate rNO 1.402 1.341 -0.061
ClS2 Sulfur chloride rSS 1.906 1.965 0.059
O3 Ozone rOO 1.278 1.219 -0.059
FNO3 Fluorine nitrate rFO 1.409 1.351 -0.058
HNO Nitrosyl hydride rNH 1.090 1.034 -0.056
BH3NH3 borane ammonia rBN 1.645 1.701 0.055
F2O Difluorine monoxide rFO 1.405 1.350 -0.055
Si2H6 disilane rSiSi 2.320 2.374 0.054
CF3OF Trifluoromethylhypofluorite rOF 1.421 1.367 -0.054
CF3OF Trifluoromethylhypofluorite rOF 1.421 1.367 -0.054
SO2Cl2 Sulfuryl chloride rSCl 2.076 2.022 -0.054
NaF sodium fluoride rNaF 1.926 1.980 0.054
NaF sodium fluoride rNaF 1.926 1.980 0.054
BHCl2 Borane, dichloro- rBH 1.130 1.183 0.053
AlN Aluminum nitride rNAl 1.786 1.839 0.052
AlN Aluminum nitride rNAl 1.786 1.839 0.052
C2H3 vinyl rCC 1.316 1.367 0.051
C2H3 vinyl rCC 1.316 1.367 0.051
127 molecules.