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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 B3LYP/CEP-31G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
CH3CH2SH ethanethiol rCH 1.095 1.861 0.766
CH3CH2SH ethanethiol rCH 1.095 1.858 0.763
C3H6O 2-Propen-1-ol rOH 0.960 1.516 0.556
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.554 0.463
C4H6O2 2,3-Butanedione rCH 1.114 1.573 0.459
CH3CH2SH ethanethiol rCH 1.089 1.546 0.457
CH3CH2SH ethanethiol rCH 1.089 1.546 0.457
CH3CH2SH ethanethiol rCH 1.092 1.546 0.454
CH3CH2SH ethanethiol rCH 1.092 1.546 0.454
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.539 0.447
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.552 0.439
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.102 -0.438
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.547 0.434
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.103 -0.419
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.520 0.409
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.102 -0.394
NH3NH3 Ammonia Dimer rCC 1.394 1.016 -0.378
Al2 Aluminum diatomic rAlAl 2.701 3.078 0.376
NH3NH3 Ammonia Dimer rCC 1.394 1.026 -0.368
Be2 Beryllium diatomic rBeBe 2.460 2.092 -0.368
Be2 Beryllium diatomic rBeBe 2.460 2.092 -0.368
NH3NH3 Ammonia Dimer rCC 1.389 1.022 -0.367
NH3NH3 Ammonia Dimer rCC 1.389 1.027 -0.362
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.423 0.336
CH3CH2SH ethanethiol rCC 1.528 1.861 0.333
CH3CH2SH ethanethiol rCC 1.528 1.858 0.330
C4H8O2 Ethyl acetate rCO 1.203 1.532 0.329
C3H3NO Oxazole rCH 1.075 1.402 0.327
C4H8O2 1,3-Dioxane rCH 1.095 1.420 0.325
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.544 0.319
Na2 Sodium diatomic rNaNa 3.079 3.380 0.301
CH3CH2SH ethanethiol rCS 1.820 1.546 -0.274
CH3CH2SH ethanethiol rCS 1.820 1.546 -0.274
Li2 Lithium diatomic rLiLi 2.673 2.947 0.274
Li2 Lithium diatomic rLiLi 2.673 2.946 0.273
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.311 0.271
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.539 -0.257
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.540 -0.256
ClF3 Chlorine trifluoride rFCl 1.597 1.772 0.175
ClF3 Chlorine trifluoride rFCl 1.597 1.772 0.175
Si2 Silicon diatomic rSiSi 2.246 2.099 -0.147
NaLi lithium sodium rLiNa 2.889 3.028 0.139
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.104 -0.136
C5H8O Cyclopentanone rCH 1.095 1.226 0.131
Be2 Beryllium diatomic rBeBe 2.460 2.591 0.131
CH3CH2O Ethoxy radical rCC 1.521 1.393 -0.128
ClFO3 Perchloryl fluoride rFCl 1.598 1.719 0.121
LiF lithium fluoride rLiF 1.564 1.676 0.112
LiF lithium fluoride rLiF 1.564 1.676 0.112
LiO lithium oxide rLiO 1.688 1.796 0.108
LiO lithium oxide rLiO 1.688 1.796 0.108
B2 Boron diatomic rBB 1.590 1.696 0.106
B2 Boron diatomic rBB 1.590 1.696 0.106
C2 Carbon diatomic rCC 1.243 1.348 0.106
C2 Carbon diatomic rCC 1.243 1.348 0.106
CO Carbon monoxide rCO 1.128 1.231 0.102
C12H8 biphenylene rCC 1.432 1.530 0.098
HClO4 perchloric acid rOCl 1.641 1.739 0.098
CHCCH2CH3 1-Butyne rCC 1.457 1.554 0.097
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.122 0.092
AlN Aluminum nitride rNAl 1.786 1.694 -0.092
NaCl Sodium Chloride rNaCl 2.361 2.451 0.090
NaCl Sodium Chloride rNaCl 2.361 2.451 0.090
C3H3NO Oxazole rCN 1.395 1.307 -0.088
HClO4 perchloric acid rOCl 1.404 1.492 0.088
Mg2 Magnesium diatomic rMgMg 3.891 3.978 0.088
LiCl lithium chloride rLiCl 2.021 2.108 0.087
LiCl lithium chloride rLiCl 2.021 2.108 0.087
NaS Sodium sulfide rNaS 2.489 2.572 0.083
B2 Boron diatomic rBB 1.590 1.672 0.082
B2 Boron diatomic rBB 1.590 1.672 0.082
ClS2 Sulfur chloride rSCl 2.071 2.152 0.081
C12H8 biphenylene rCC 1.524 1.443 -0.081
Al2 Aluminum diatomic rAlAl 2.701 2.781 0.080
Al2 Aluminum diatomic rAlAl 2.701 2.781 0.080
ClFO3 Perchloryl fluoride rClO 1.400 1.480 0.080
CH3CHClCH2CH3 Butane, 2-chloro- rCCl 1.781 1.860 0.079
OClO Chlorine dioxide rClO 1.470 1.548 0.078
OClO Chlorine dioxide rClO 1.470 1.548 0.078
SOCl2 thionyl chloride rSCl 2.076 2.154 0.078
Cl3PO Phosphoryl chloride rPCl 1.989 2.065 0.076
PCl5 Phosphorus pentachloride rPCl 2.020 2.096 0.076
ClF3 Chlorine trifluoride rFCl 1.697 1.772 0.075
ClF3 Chlorine trifluoride rFCl 1.697 1.772 0.075
S2Cl2 Disulfur dichloride rSCl 2.057 2.131 0.074
SO2F2 Sulfuryl fluoride rFS 1.530 1.602 0.072
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- rCCl 1.803 1.875 0.072
PCl3 Phosphorus trichloride rPCl 2.043 2.113 0.070
H2SO4 Sulfuric acid rSO 1.574 1.644 0.070
BeCl2 Beryllium chloride rBeCl 1.750 1.819 0.069
HClO4 perchloric acid rOCl 1.414 1.482 0.068
PCl5 Phosphorus pentachloride rPCl 2.124 2.191 0.067
CH3OCl methyl hypochlorite rOCl 1.674 1.741 0.067
S2Cl2 Disulfur dichloride rSS 1.931 1.997 0.066
NCl nitrogen monochloride rNCl 1.611 1.677 0.066
C2F2 difluoroacetylene rCC 1.187 1.253 0.066
LiS Lithium monosulfide rLiS 2.150 2.216 0.066
ClF3 Chlorine trifluoride rFCl 1.597 1.662 0.066
ClF3 Chlorine trifluoride rFCl 1.597 1.662 0.066
C4N2 2-Butynedinitrile rCC 1.190 1.254 0.064
C3H5Cl3 Propane, 1,2,3-trichloro- rCCl 1.790 1.854 0.064
F2SO Thionyl Fluoride rFS 1.585 1.649 0.064
Cl2 Chlorine diatomic rClCl 1.988 2.051 0.063
SCl2 Sulfur dichloride rSCl 2.014 2.077 0.063
SCl2 Sulfur dichloride rSCl 2.014 2.077 0.063
Cl2 Chlorine diatomic rClCl 1.988 2.051 0.063
PCl phosphorus chloride rPCl 2.018 2.080 0.063
LiOH lithium hydroxide rLiO 1.582 1.644 0.063
CCl carbon monochloride rCCl 1.649 1.712 0.062
CCl carbon monochloride rCCl 1.649 1.712 0.062
SCl sulfur monochloride rSCl 1.975 2.038 0.062
SCl sulfur monochloride rSCl 1.975 2.038 0.062
SCl sulfur monochloride rSCl 1.975 2.038 0.062
C4H6 1-Methylcyclopropene rCC 1.476 1.538 0.062
BHCl2 Borane, dichloro- rBH 1.130 1.192 0.062
CH3SSCH3 Disulfide, dimethyl rSS 2.038 2.099 0.061
P2H4 H2PPH2 rPP 2.219 2.279 0.060
CH2ClCH2CH2CH3 Butane, 1-chloro- rCCl 1.780 1.840 0.060
SF4 Sulfur tetrafluoride rSF 1.545 1.605 0.060
SiCl Clorosilylidyne rSiCl 2.061 2.120 0.059
CH3SOCH3 Dimethyl sulfoxide rCS 1.799 1.858 0.059
Cl2+ chlorine diatomic cation rClCl 1.892 1.950 0.058
CCl2 dichloromethylene rCCl 1.711 1.769 0.058
C3O2 Carbon suboxide rCC 1.251 1.309 0.058
H2S2 Disulfane rSS 2.056 2.114 0.058
SSO Disulfur monoxide rSS 1.884 1.942 0.058
CH3CHCl2 Ethane, 1,1-dichloro- rCCl 1.766 1.824 0.058
SiCl3CH3 methyltrichlorosilane rSiCl 2.026 2.084 0.058
S8 Octasulfur rSS 2.059 2.116 0.057
HPO HPO rPH 1.433 1.490 0.057
CHF2Cl difluorochloromethane rCCl 1.747 1.803 0.056
C2H6O2S Dimethyl sulfone rCS 1.777 1.833 0.056
SiP Silicon monophosphide rSiP 2.078 2.021 -0.056
HCO Formyl radical rCH 1.080 1.136 0.056
HCO Formyl radical rCH 1.080 1.136 0.056
HN3 hydrogen azide rNH 0.975 1.031 0.056
PF3 Phosphorus trifluoride rFP 1.561 1.617 0.056
ClF3 Chlorine trifluoride rFCl 1.697 1.752 0.056
ClF3 Chlorine trifluoride rFCl 1.697 1.752 0.056
ClNO2 Nitryl chloride rNCl 1.840 1.896 0.056
C2Cl2 dichloroacetylene rCCl 1.612 1.667 0.055
MgOH magnesium hydroxide rMgO 1.767 1.822 0.055
MgOH magnesium hydroxide rMgO 1.767 1.822 0.055
C3 carbon trimer rCC 1.277 1.332 0.055
C3 carbon trimer rCC 1.277 1.332 0.055
C3 carbon trimer rCC 1.277 1.332 0.055
C2H6O2S Dimethyl sulfone rSO 1.431 1.486 0.055
S2 Sulfur diatomic rSS 1.889 1.944 0.054
CH2CHCHClCH3 1-Butene, 3-chloro- rCCl 1.813 1.867 0.054
CH3OCl methyl hypochlorite rCO 1.389 1.443 0.054
SF6 Sulfur Hexafluoride rSF 1.561 1.615 0.054
C2 Carbon diatomic rCC 1.243 1.296 0.054
C2 Carbon diatomic rCC 1.243 1.296 0.054
CF2Cl2 difluorodichloromethane rCCl 1.744 1.798 0.054
AlCl Aluminum monochloride rAlCl 2.130 2.184 0.053
Si2 Silicon diatomic rSiSi 2.246 2.299 0.053
S2 Sulfur diatomic rSS 1.889 1.942 0.052
S2 Sulfur diatomic rSS 1.889 1.942 0.052
CH3CCl3 Ethane, 1,1,1-trichloro- rCCl 1.767 1.819 0.052
SF4 Sulfur tetrafluoride rSF 1.646 1.698 0.052
F3PO Phosphoryl fluoride rFP 1.524 1.575 0.051
SiHCl3 Trichlorosilane rSiCl 2.020 2.071 0.051
CH2FCl fluorochloromethane rCCl 1.762 1.813 0.051
CH3CH2Cl Ethyl chloride rCCl 1.789 1.840 0.051
SF5Cl sulfur chloropentafluoride rFS 1.576 1.627 0.051
SF2 sulfur difluoride rSF 1.587 1.638 0.050
C6H5Cl chlorobenzene rCCl 1.725 1.775 0.050
SiCl2 Dichlorosilylene rSiCl 2.076 2.126 0.050
NaF sodium fluoride rNaF 1.926 1.976 0.050
169 molecules.