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 QCISD/cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 4.989 2.529
H2SO4 Sulfuric acid rOH 0.970 2.832 1.862
Mg2 Magnesium diatomic rMgMg 3.891 5.409 1.519
Mg2 Magnesium diatomic rMgMg 3.891 5.409 1.519
H2ONH3 Water Ammonia Dimer rNH 2.983 2.027 -0.956
CH3CH2SH ethanethiol rCH 1.095 1.842 0.747
CH3CH2SH ethanethiol rCH 1.095 1.840 0.745
C3H6O 2-Propen-1-ol rOH 0.960 1.508 0.548
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.540 0.449
CH3CH2SH ethanethiol rCH 1.089 1.532 0.443
CH3CH2SH ethanethiol rCH 1.089 1.530 0.441
CH3CH2SH ethanethiol rCH 1.092 1.532 0.440
CH3CH2SH ethanethiol rCH 1.092 1.530 0.438
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.102 -0.438
C4H6O2 2,3-Butanedione rCH 1.114 1.550 0.436
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.527 0.435
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.536 0.423
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.533 0.420
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.105 -0.417
Be2 Beryllium diatomic rBeBe 2.460 2.048 -0.412
Ar2 Argon dimer rArAr 3.758 4.166 0.408
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.511 0.400
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.103 -0.393
Al2 Aluminum diatomic rAlAl 2.701 2.327 -0.374
Al2 Aluminum diatomic rAlAl 2.701 2.327 -0.374
NH3NH3 Ammonia Dimer rCC 1.394 1.024 -0.370
NH3NH3 Ammonia Dimer rCC 1.394 1.025 -0.369
NH3NH3 Ammonia Dimer rCC 1.394 1.025 -0.369
NH3NH3 Ammonia Dimer rCC 1.389 1.025 -0.364
NH3NH3 Ammonia Dimer rCC 1.389 1.026 -0.363
NH3NH3 Ammonia Dimer rCC 1.389 1.026 -0.363
Ne2 Neon dimer rNeNe 3.100 2.752 -0.348
Al2 Aluminum diatomic rAlAl 2.701 3.039 0.338
C3H3NO Oxazole rCH 1.075 1.401 0.326
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.410 0.323
CH3CH2SH ethanethiol rCC 1.528 1.842 0.314
CH3CH2SH ethanethiol rCC 1.528 1.840 0.312
C4H8O2 Ethyl acetate rCO 1.203 1.514 0.311
C4H8O2 1,3-Dioxane rCH 1.095 1.406 0.311
GaP Gallium monophosphide rPGa 2.450 2.142 -0.308
GaP Gallium monophosphide rPGa 2.450 2.142 -0.308
GaP Gallium monophosphide rPGa 2.450 2.142 -0.308
GaP Gallium monophosphide rPGa 2.450 2.142 -0.308
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.527 0.302
CH3CH2SH ethanethiol rCS 1.820 1.530 -0.290
CH3CH2SH ethanethiol rCS 1.820 1.532 -0.288
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.313 0.273
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.527 -0.269
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.528 -0.268
AlP Aluminum monophosphide rAlP 2.400 2.143 -0.257
AlP Aluminum monophosphide rAlP 2.400 2.143 -0.257
AlP Aluminum monophosphide rAlP 2.400 2.143 -0.257
ClF3 Chlorine trifluoride rFCl 1.597 1.783 0.186
ClF3 Chlorine trifluoride rFCl 1.597 1.783 0.186
GaP Gallium monophosphide rPGa 2.110 2.282 0.172
GaP Gallium monophosphide rPGa 2.110 2.282 0.172
GaP Gallium monophosphide rPGa 2.110 2.282 0.172
GaP Gallium monophosphide rPGa 2.110 2.282 0.172
GaP Gallium monophosphide rPGa 2.450 2.282 -0.168
GaP Gallium monophosphide rPGa 2.450 2.282 -0.168
GaP Gallium monophosphide rPGa 2.450 2.282 -0.168
GaP Gallium monophosphide rPGa 2.450 2.282 -0.168
CH3CH2O Ethoxy radical rCC 1.521 1.384 -0.137
Si2 Silicon diatomic rSiSi 2.246 2.114 -0.132
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.108 -0.132
AlP Aluminum monophosphide rAlP 2.400 2.270 -0.130
AlP Aluminum monophosphide rAlP 2.400 2.270 -0.130
AlP Aluminum monophosphide rAlP 2.400 2.270 -0.130
Na2 Sodium diatomic rNaNa 3.079 3.205 0.126
C5H8O Cyclopentanone rCH 1.095 1.214 0.119
AlP Aluminum monophosphide rAlP 2.260 2.143 -0.117
AlP Aluminum monophosphide rAlP 2.260 2.143 -0.117
AlP Aluminum monophosphide rAlP 2.260 2.143 -0.117
GaP Gallium monophosphide rPGa 2.250 2.142 -0.108
GaP Gallium monophosphide rPGa 2.250 2.142 -0.108
GaP Gallium monophosphide rPGa 2.250 2.142 -0.108
GaP Gallium monophosphide rPGa 2.250 2.142 -0.108
GaP Gallium monophosphide rPGa 2.240 2.142 -0.098
GaP Gallium monophosphide rPGa 2.240 2.142 -0.098
GaP Gallium monophosphide rPGa 2.240 2.142 -0.098
GaP Gallium monophosphide rPGa 2.240 2.142 -0.098
C3H3NO Oxazole rCN 1.395 1.300 -0.095
CO Carbon monoxide rCO 1.128 1.221 0.093
C2 Carbon diatomic rCC 1.243 1.335 0.092
C2 Carbon diatomic rCC 1.243 1.335 0.092
C12H8 biphenylene rCC 1.432 1.523 0.091
C12H8 biphenylene rCC 1.432 1.523 0.091
C12H8 biphenylene rCC 1.524 1.435 -0.089
C12H8 biphenylene rCC 1.524 1.436 -0.088
ClF3 Chlorine trifluoride rFCl 1.697 1.783 0.086
ClF3 Chlorine trifluoride rFCl 1.697 1.783 0.086
CHCCH2CH3 1-Butyne rCC 1.457 1.539 0.082
N2O3 Dinitrogen trioxide rNN 1.864 1.783 -0.081
NaLi lithium sodium rLiNa 2.889 2.968 0.079
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.682 0.079
AlP Aluminum monophosphide rAlP 2.220 2.143 -0.077
AlP Aluminum monophosphide rAlP 2.220 2.143 -0.077
AlP Aluminum monophosphide rAlP 2.220 2.143 -0.077
B2 Boron diatomic rBB 1.590 1.667 0.077
BrO Bromine monoxide rOBr 1.718 1.790 0.073
SiF+ silicon monofluoride cation rFSi 1.527 1.599 0.072
SiF+ silicon monofluoride cation rFSi 1.527 1.599 0.072
SiF3 Silicon trifluoride radical rFSi 1.565 1.634 0.069
PF+ phosphorus monofluoride cation rFP 1.500 1.569 0.069
BHCl2 Borane, dichloro- rBH 1.130 1.198 0.068
OClO Chlorine dioxide rClO 1.470 1.538 0.068
OClO Chlorine dioxide rClO 1.470 1.538 0.068
SO2F2 Sulfuryl fluoride rFS 1.530 1.598 0.068
NCl nitrogen monochloride rNCl 1.611 1.677 0.066
SiF2 Silicon difluoride rFSi 1.590 1.655 0.065
SiF silicon monofluoride rSiF 1.604 1.669 0.065
SiF silicon monofluoride rSiF 1.604 1.669 0.065
CH3OCl methyl hypochlorite rOCl 1.674 1.738 0.064
HClO4 perchloric acid rOCl 1.404 1.467 0.063
BeCl2 Beryllium chloride rBeCl 1.750 1.813 0.063
AlO Aluminum monoxide rAlO 1.618 1.681 0.063
AlO Aluminum monoxide rAlO 1.618 1.681 0.063
LiCl lithium chloride rLiCl 2.021 2.083 0.062
LiCl lithium chloride rLiCl 2.021 2.083 0.062
ClF3 Chlorine trifluoride rFCl 1.597 1.659 0.062
ClF3 Chlorine trifluoride rFCl 1.597 1.659 0.062
BrF5 bromine pentafluoride rFBr 1.689 1.751 0.062
BN boron nitride rBN 1.325 1.264 -0.061
BN boron nitride rBN 1.325 1.264 -0.061
PF phosphorus monofluoride rFP 1.593 1.654 0.061
SOCl2 thionyl chloride rSCl 2.076 2.136 0.060
LiBr Lithium Bromide rLiBr 2.170 2.231 0.060
SCl sulfur monochloride rSCl 1.975 2.035 0.060
SCl sulfur monochloride rSCl 1.975 2.035 0.060
SCl sulfur monochloride rSCl 1.975 2.035 0.060
MgO magnesium oxide rMgO 1.749 1.809 0.060
AlN Aluminum nitride rNAl 1.786 1.846 0.059
AlN Aluminum nitride rNAl 1.786 1.846 0.059
SO Sulfur monoxide rSO 1.481 1.540 0.059
SO Sulfur monoxide rSO 1.481 1.540 0.059
SiH3F monofluorosilane rSiF 1.595 1.653 0.058
HCO Formyl radical rCH 1.080 1.138 0.058
HCO Formyl radical rCH 1.080 1.138 0.058
F2SO Thionyl Fluoride rFS 1.585 1.643 0.058
Cl2 Chlorine diatomic rClCl 1.988 2.046 0.058
PF phosphorus monofluoride rFP 1.593 1.650 0.058
Cl2 Chlorine diatomic rClCl 1.988 2.045 0.058
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.596 0.057
H2SO4 Sulfuric acid rSO 1.574 1.631 0.057
LiS Lithium monosulfide rLiS 2.150 2.206 0.057
PO- phosphorus monoxide anion rOP 1.540 1.596 0.056
ClF Chlorine monofluoride rFCl 1.628 1.685 0.056
SF2 sulfur difluoride rSF 1.587 1.644 0.056
BeO beryllium oxide rBeO 1.331 1.387 0.056
BeO beryllium oxide rBeO 1.331 1.387 0.056
SF Monosulfur monofluoride rSF 1.599 1.655 0.056
SF4 Sulfur tetrafluoride rSF 1.545 1.601 0.056
GaAs Gallium arsenide rGaAs 2.530 2.586 0.056
ClS2 Sulfur chloride rSCl 2.071 2.127 0.056
Li2 Lithium diatomic rLiLi 2.673 2.728 0.055
Li2 Lithium diatomic rLiLi 2.673 2.728 0.055
S2 Sulfur diatomic rSS 1.889 1.945 0.055
HClO4 perchloric acid rOCl 1.641 1.696 0.055
AlF Aluminum monofluoride rAlF 1.654 1.710 0.055
PCl phosphorus chloride rPCl 2.018 2.072 0.055
ClOF3 Chlorine trifluoride oxide rOCl 1.405 1.459 0.054
SF Monosulfur monofluoride rSF 1.599 1.653 0.054
BrCl Bromine monochloride rClBr 2.136 2.190 0.054
FO2 Dioxygen monofluoride rFO 1.649 1.596 -0.053
SiP Silicon monophosphide rSiP 2.078 2.024 -0.053
HN3 hydrogen azide rNH 0.975 1.028 0.053
SCl2 Sulfur dichloride rSCl 2.014 2.067 0.053
AlCl Aluminum monochloride rAlCl 2.130 2.183 0.052
SCl2 Sulfur dichloride rSCl 2.014 2.066 0.052
CH3SSCH3 Disulfide, dimethyl rSS 2.038 2.090 0.052
Li2O dilithium oxide rLiO 1.606 1.658 0.052
Br2 Bromine diatomic rBrBr 2.281 2.333 0.052
ClO Monochlorine monoxide rClO 1.596 1.648 0.052
ClO Monochlorine monoxide rClO 1.596 1.648 0.052
CaH Calcium monohydride rHCa 2.003 2.054 0.051
BeF Beryllium monofluoride rBeF 1.361 1.412 0.051
C2Cl2 dichloroacetylene rCCl 1.612 1.663 0.051
ScF Scandium monofluoride rFSc 1.788 1.839 0.051
AlN Aluminum nitride rNAl 1.786 1.735 -0.051
NO3 Nitrogen trioxide rNO 1.238 1.289 0.051
SiCl Clorosilylidyne rSiCl 2.061 2.112 0.050
BrF Bromine monofluoride rFBr 1.759 1.809 0.050
182 molecules.