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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 B3LYPultrafine/6-31G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H8N2 Ethylenediamine rCH 1.109 2.757 1.648
H2ONH3 Water Ammonia Dimer rNH 2.983 1.941 -1.042
VO Vanadium monoxide rVO 1.589 0.760 -0.829
CH3CH2SH ethanethiol rCH 1.095 1.849 0.754
CH3CH2SH ethanethiol rCH 1.095 1.845 0.750
Ne2 Neon dimer rNeNe 3.100 2.506 -0.594
Ar2 Argon dimer rArAr 3.758 4.339 0.581
C3H6O 2-Propen-1-ol rOH 0.960 1.500 0.540
Be2 Beryllium diatomic rBeBe 2.460 2.007 -0.453
Be2 Beryllium diatomic rBeBe 2.460 2.007 -0.453
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.541 0.450
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.094 -0.446
CH3CH2SH ethanethiol rCH 1.089 1.527 0.438
CH3CH2SH ethanethiol rCH 1.089 1.526 0.437
C4H6O2 2,3-Butanedione rCH 1.114 1.550 0.436
CH3CH2SH ethanethiol rCH 1.092 1.527 0.435
CH3CH2SH ethanethiol rCH 1.092 1.526 0.434
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.523 0.431
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.095 -0.427
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.534 0.421
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.530 0.417
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.095 -0.401
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.501 0.390
NH3NH3 Ammonia Dimer rCC 1.394 1.008 -0.386
NH3NH3 Ammonia Dimer rCC 1.389 1.014 -0.375
NH3NH3 Ammonia Dimer rCC 1.394 1.019 -0.375
NH3NH3 Ammonia Dimer rCC 1.394 1.019 -0.375
NH3NH3 Ammonia Dimer rCC 1.389 1.021 -0.368
NH3NH3 Ammonia Dimer rCC 1.389 1.021 -0.368
Al2 Aluminum diatomic rAlAl 2.701 3.065 0.364
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.409 0.322
CH3CH2SH ethanethiol rCC 1.528 1.849 0.321
CH3CH2SH ethanethiol rCC 1.528 1.845 0.317
C3H3NO Oxazole rCH 1.075 1.391 0.316
C4H8O2 1,3-Dioxane rCH 1.095 1.407 0.312
C4H8O2 Ethyl acetate rCO 1.203 1.512 0.309
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.524 0.299
CH3CH2SH ethanethiol rCS 1.820 1.526 -0.294
CH3CH2SH ethanethiol rCS 1.820 1.527 -0.293
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.523 -0.273
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.524 -0.272
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.295 0.255
Al2 Aluminum diatomic rAlAl 2.701 2.514 -0.187
Al2 Aluminum diatomic rAlAl 2.701 2.514 -0.187
Si2 Silicon diatomic rSiSi 2.246 2.068 -0.178
ClF3 Chlorine trifluoride rFCl 1.597 1.757 0.160
ClF3 Chlorine trifluoride rFCl 1.597 1.757 0.160
CH3CH2O Ethoxy radical rCC 1.521 1.371 -0.150
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.093 -0.147
He2+ helium dimer cation rHeHe 1.081 1.220 0.140
CaH Calcium monohydride rHCa 2.003 2.123 0.121
C5H8O Cyclopentanone rCH 1.095 1.211 0.116
AlN Aluminum nitride rNAl 1.786 1.683 -0.103
C3H3NO Oxazole rCN 1.395 1.294 -0.101
C12H8 biphenylene rCC 1.524 1.424 -0.100
LiK Lithium Potassium rLiK 3.270 3.367 0.097
CO Carbon monoxide rCO 1.128 1.215 0.087
CHCCH2CH3 1-Butyne rCC 1.457 1.540 0.083
SiP Silicon monophosphide rSiP 2.078 1.995 -0.083
ClFO3 Perchloryl fluoride rFCl 1.598 1.679 0.081
NaK Sodium Potassium rNaK 3.589 3.510 -0.079
FO2 Dioxygen monofluoride rFO 1.649 1.571 -0.078
C12H8 biphenylene rCC 1.432 1.509 0.077
ClS2 Sulfur chloride rSCl 2.071 2.146 0.075
ClNO2 Nitryl chloride rNCl 1.840 1.912 0.072
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.102 0.072
BC boron monocarbide rBC 1.491 1.421 -0.071
HClO4 perchloric acid rOCl 1.641 1.710 0.069
C2 Carbon diatomic rCC 1.243 1.311 0.068
C2 Carbon diatomic rCC 1.243 1.311 0.068
B2 Boron diatomic rBB 1.590 1.524 -0.066
B2 Boron diatomic rBB 1.590 1.524 -0.066
K2 Potassium dimer rKK 3.905 3.971 0.065
S2Cl2 Disulfur dichloride rSCl 2.057 2.122 0.065
KCl Potassium Chloride rKCl 2.667 2.730 0.064
CH3CHClCH2CH3 Butane, 2-chloro- rCCl 1.781 1.844 0.063
HClO4 perchloric acid rOCl 1.404 1.465 0.061
CH3OCl methyl hypochlorite rOCl 1.674 1.735 0.061
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- rCCl 1.803 1.864 0.061
ClF3 Chlorine trifluoride rFCl 1.697 1.757 0.060
ClF3 Chlorine trifluoride rFCl 1.697 1.757 0.060
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.524 -0.056
SO2F2 Sulfuryl fluoride rFS 1.530 1.586 0.056
BHCl2 Borane, dichloro- rBH 1.130 1.185 0.055
H2SO4 Sulfuric acid rSO 1.574 1.628 0.054
BN boron nitride rBN 1.325 1.271 -0.054
BN boron nitride rBN 1.325 1.271 -0.054
Cl2 Chlorine diatomic rClCl 1.988 2.042 0.054
ClF3 Chlorine trifluoride rFCl 1.597 1.651 0.054
ClF3 Chlorine trifluoride rFCl 1.597 1.651 0.054
Cl2 Chlorine diatomic rClCl 1.988 2.042 0.054
ClFO3 Perchloryl fluoride rClO 1.400 1.454 0.054
Be2 Beryllium diatomic rBeBe 2.460 2.514 0.054
OClO Chlorine dioxide rClO 1.470 1.523 0.054
OClO Chlorine dioxide rClO 1.470 1.523 0.054
CH3CHNOH Acetaldoxime rCC 1.550 1.497 -0.053
PCl5 Phosphorus pentachloride rPCl 2.124 2.177 0.053
BeCl2 Beryllium chloride rBeCl 1.750 1.803 0.053
MgOH magnesium hydroxide rMgO 1.767 1.820 0.053
MgOH magnesium hydroxide rMgO 1.767 1.820 0.053
SCl2 Sulfur dichloride rSCl 2.014 2.065 0.051
SCl2 Sulfur dichloride rSCl 2.014 2.065 0.051
B2 Boron diatomic rBB 1.590 1.641 0.051
B2 Boron diatomic rBB 1.590 1.640 0.050
PCl5 Phosphorus pentachloride rPCl 2.020 2.070 0.050
S2Cl2 Disulfur dichloride rSS 1.931 1.981 0.050
Li2 Lithium diatomic rLiLi 2.673 2.723 0.050
107 molecules.