return to home page Computational Chemistry Comparison and Benchmark DataBase Release 18 (October 2016) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Geometry > Bad Calculations > Bad Calculated Bond Lengths OR Resources > Bad Calculations > Geometry > Bad Calculated Bond Lengths

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-121G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.326 -107.174
CH3CH2SH ethanethiol rCH 1.095 1.861 0.766
CH3CH2SH ethanethiol rCH 1.095 1.857 0.762
C3H6O 2-Propen-1-ol rOH 0.960 1.511 0.551
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.551 0.460
C4H6O2 2,3-Butanedione rCH 1.114 1.569 0.455
CH3CH2SH ethanethiol rCH 1.089 1.539 0.450
CH3CH2SH ethanethiol rCH 1.089 1.539 0.450
CH3CH2SH ethanethiol rCH 1.092 1.539 0.447
CH3CH2SH ethanethiol rCH 1.092 1.539 0.447
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.096 -0.444
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.533 0.441
Be2 Beryllium diatomic rBeBe 2.460 2.026 -0.434
Be2 Beryllium diatomic rBeBe 2.460 2.026 -0.434
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.546 0.433
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.542 0.429
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.096 -0.426
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.514 0.403
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.096 -0.400
NH3NH3 Ammonia Dimer rCC 1.394 1.010 -0.384
NH3NH3 Ammonia Dimer rCC 1.389 1.016 -0.373
NH3NH3 Ammonia Dimer rCC 1.394 1.021 -0.373
Al2 Aluminum diatomic rAlAl 2.701 3.072 0.371
NH3NH3 Ammonia Dimer rCC 1.389 1.022 -0.367
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.423 0.336
CH3CH2SH ethanethiol rCC 1.528 1.861 0.333
CH3CH2SH ethanethiol rCC 1.528 1.857 0.329
C3H3NO Oxazole rCH 1.075 1.403 0.327
C4H8O2 1,3-Dioxane rCH 1.095 1.419 0.324
C4H8O2 Ethyl acetate rCO 1.203 1.525 0.322
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.539 0.314
AlP Aluminum monophosphide rAlP 2.400 2.115 -0.285
AlP Aluminum monophosphide rAlP 2.400 2.115 -0.285
AlP Aluminum monophosphide rAlP 2.400 2.115 -0.285
CH3CH2SH ethanethiol rCS 1.820 1.539 -0.281
CH3CH2SH ethanethiol rCS 1.820 1.539 -0.281
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.310 0.270
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.534 -0.262
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.535 -0.261
ClF3 Chlorine trifluoride rFCl 1.597 1.774 0.177
ClF3 Chlorine trifluoride rFCl 1.597 1.774 0.177
Si2 Silicon diatomic rSiSi 2.246 2.091 -0.155
AlP Aluminum monophosphide rAlP 2.400 2.251 -0.149
AlP Aluminum monophosphide rAlP 2.400 2.251 -0.149
AlP Aluminum monophosphide rAlP 2.400 2.251 -0.149
AlP Aluminum monophosphide rAlP 2.260 2.115 -0.145
AlP Aluminum monophosphide rAlP 2.260 2.115 -0.145
AlP Aluminum monophosphide rAlP 2.260 2.115 -0.145
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.104 -0.136
CH3CH2O Ethoxy radical rCC 1.521 1.389 -0.132
C5H8O Cyclopentanone rCH 1.095 1.220 0.125
ClFO3 Perchloryl fluoride rFCl 1.598 1.719 0.121
He2+ helium dimer cation rHeHe 1.081 1.196 0.115
AlP Aluminum monophosphide rAlP 2.220 2.115 -0.105
AlP Aluminum monophosphide rAlP 2.220 2.115 -0.105
AlP Aluminum monophosphide rAlP 2.220 2.115 -0.105
Be2 Beryllium diatomic rBeBe 2.460 2.561 0.101
CO Carbon monoxide rCO 1.128 1.224 0.096
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.699 0.096
HClO4 perchloric acid rOCl 1.641 1.736 0.095
C3H3NO Oxazole rCN 1.395 1.301 -0.095
CHCCH2CH3 1-Butyne rCC 1.457 1.550 0.093
C12H8 biphenylene rCC 1.524 1.433 -0.091
C12H8 biphenylene rCC 1.432 1.523 0.091
C12H8 biphenylene rCC 1.432 1.523 0.091
AlN Aluminum nitride rNAl 1.786 1.696 -0.091
C12H8 biphenylene rCC 1.524 1.433 -0.091
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.115 0.085
HClO4 perchloric acid rOCl 1.404 1.489 0.085
Na2 Sodium diatomic rNaNa 3.079 3.164 0.085
ClS2 Sulfur chloride rSCl 2.071 2.152 0.081
B2 Boron diatomic rBB 1.590 1.669 0.079
B2 Boron diatomic rBB 1.590 1.669 0.079
C2 Carbon diatomic rCC 1.243 1.322 0.079
C2 Carbon diatomic rCC 1.243 1.322 0.079
Mg2 Magnesium diatomic rMgMg 3.891 3.969 0.078
Al2 Aluminum diatomic rAlAl 2.701 2.779 0.077
Al2 Aluminum diatomic rAlAl 2.701 2.779 0.077
CH3CHClCH2CH3 Butane, 2-chloro- rCCl 1.781 1.858 0.077
SOCl2 thionyl chloride rSCl 2.076 2.153 0.077
ClF3 Chlorine trifluoride rFCl 1.697 1.774 0.077
ClF3 Chlorine trifluoride rFCl 1.697 1.774 0.077
ClFO3 Perchloryl fluoride rClO 1.400 1.477 0.077
OClO Chlorine dioxide rClO 1.470 1.544 0.074
OClO Chlorine dioxide rClO 1.470 1.544 0.074
PCl5 Phosphorus pentachloride rPCl 2.020 2.094 0.074
Cl3PO Phosphoryl chloride rPCl 1.989 2.063 0.074
S2Cl2 Disulfur dichloride rSCl 2.057 2.131 0.074
NaLi lithium sodium rLiNa 2.889 2.962 0.073
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- rCCl 1.803 1.876 0.072
SO2F2 Sulfuryl fluoride rFS 1.530 1.602 0.072
Li2 Lithium diatomic rLiLi 2.673 2.743 0.070
Li2 Lithium diatomic rLiLi 2.673 2.743 0.070
PCl3 Phosphorus trichloride rPCl 2.043 2.112 0.069
H2SO4 Sulfuric acid rSO 1.574 1.641 0.067
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.606 0.067
CH3OCl methyl hypochlorite rOCl 1.674 1.740 0.066
F2SO Thionyl Fluoride rFS 1.585 1.650 0.065
HClO4 perchloric acid rOCl 1.414 1.479 0.065
PCl5 Phosphorus pentachloride rPCl 2.124 2.188 0.064
C3H5Cl3 Propane, 1,2,3-trichloro- rCCl 1.790 1.854 0.064
ClF3 Chlorine trifluoride rFCl 1.597 1.661 0.064
ClF3 Chlorine trifluoride rFCl 1.597 1.661 0.064
S2Cl2 Disulfur dichloride rSS 1.931 1.995 0.064
ClOF3 Chlorine trifluoride oxide rOCl 1.405 1.469 0.064
BeCl2 Beryllium chloride rBeCl 1.750 1.813 0.063
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.776 0.063
SCl2 Sulfur dichloride rSCl 2.014 2.076 0.062
SCl2 Sulfur dichloride rSCl 2.014 2.076 0.062
PCl phosphorus chloride rPCl 2.018 2.080 0.062
NCl nitrogen monochloride rNCl 1.611 1.673 0.062
SiP Silicon monophosphide rSiP 2.078 2.015 -0.062
SCl sulfur monochloride rSCl 1.975 2.037 0.062
SCl sulfur monochloride rSCl 1.975 2.037 0.062
SCl sulfur monochloride rSCl 1.975 2.037 0.062
Cl2 Chlorine diatomic rClCl 1.988 2.050 0.062
Cl2 Chlorine diatomic rClCl 1.988 2.049 0.061
P2H4 H2PPH2 rPP 2.219 2.280 0.061
Cl2+ chlorine diatomic cation rClCl 1.892 1.951 0.059
SF4 Sulfur tetrafluoride rSF 1.545 1.604 0.059
SiCl Clorosilylidyne rSiCl 2.061 2.120 0.059
CCl carbon monochloride rCCl 1.649 1.708 0.059
CCl carbon monochloride rCCl 1.649 1.708 0.059
PF3 Phosphorus trifluoride rFP 1.561 1.619 0.058
CH3SSCH3 Disulfide, dimethyl rSS 2.038 2.095 0.057
ClF3 Chlorine trifluoride rFCl 1.697 1.754 0.057
ClF3 Chlorine trifluoride rFCl 1.697 1.754 0.057
CH2ClCH2CH2CH3 Butane, 1-chloro- rCCl 1.780 1.837 0.057
BHCl2 Borane, dichloro- rBH 1.130 1.187 0.057
HPO HPO rPH 1.433 1.490 0.057
SiCl3CH3 methyltrichlorosilane rSiCl 2.026 2.082 0.056
C2Cl2 dichloroacetylene rCCl 1.612 1.668 0.056
CH3CHCl2 Ethane, 1,1-dichloro- rCCl 1.766 1.822 0.056
ClNO2 Nitryl chloride rNCl 1.840 1.896 0.056
SiC silicon monocarbide rCSi 1.722 1.666 -0.055
SiC silicon monocarbide rCSi 1.722 1.666 -0.055
B2 Boron diatomic rBB 1.590 1.535 -0.055
CCl2 dichloromethylene rCCl 1.711 1.767 0.055
B2 Boron diatomic rBB 1.590 1.535 -0.055
BC boron monocarbide rBC 1.491 1.436 -0.055
CH3SOCH3 Dimethyl sulfoxide rCS 1.799 1.854 0.055
H2S2 Disulfane rSS 2.056 2.111 0.055
H2S2 Disulfane rSS 2.056 2.111 0.055
PF+ phosphorus monofluoride cation rFP 1.500 1.555 0.055
SSO Disulfur monoxide rSS 1.884 1.939 0.054
AlCl Aluminum monochloride rAlCl 2.130 2.185 0.054
C2H6O2S Dimethyl sulfone rSO 1.431 1.485 0.054
SF4 Sulfur tetrafluoride rSF 1.646 1.700 0.054
S8 Octasulfur rSS 2.059 2.113 0.054
SOF4 Sulfur tetrafluoride oxide rFS 1.596 1.650 0.054
S2 Sulfur diatomic rSS 1.889 1.943 0.054
C2H6O2S Dimethyl sulfone rCS 1.777 1.830 0.053
SF6 Sulfur Hexafluoride rSF 1.561 1.614 0.053
CHF2Cl difluorochloromethane rCCl 1.747 1.800 0.053
CH3OCl methyl hypochlorite rCO 1.389 1.442 0.053
PF phosphorus monofluoride rFP 1.593 1.645 0.053
F3PO Phosphoryl fluoride rFP 1.524 1.576 0.052
B2 Boron diatomic rBB 1.590 1.642 0.052
B2 Boron diatomic rBB 1.590 1.642 0.052
SF2 sulfur difluoride rSF 1.587 1.639 0.052
HCO Formyl radical rCH 1.080 1.132 0.052
HCO Formyl radical rCH 1.080 1.132 0.052
CH2CHCHClCH3 1-Butene, 3-chloro- rCCl 1.813 1.865 0.052
S2 Sulfur diatomic rSS 1.889 1.941 0.052
S2 Sulfur diatomic rSS 1.889 1.941 0.052
HN3 hydrogen azide rNH 0.975 1.026 0.051
CH3CCl3 Ethane, 1,1,1-trichloro- rCCl 1.767 1.818 0.051
SF5Cl sulfur chloropentafluoride rFS 1.576 1.627 0.051
CF2Cl2 difluorodichloromethane rCCl 1.744 1.795 0.051
SiHCl3 Trichlorosilane rSiCl 2.020 2.071 0.051
SiCl2 Dichlorosilylene rSiCl 2.076 2.126 0.050
Si2H6 disilane rSiSi 2.320 2.370 0.050
PF5 Phosphorus pentafluoride rPF 1.534 1.584 0.050
173 molecules.