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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 CCD/cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 4.944 2.484
Mg2 Magnesium diatomic rMgMg 3.891 5.380 1.490
Mg2 Magnesium diatomic rMgMg 3.891 5.380 1.489
HBO Boron hydride oxide rBO 1.200 2.387 1.187
H2ONH3 Water Ammonia Dimer rNH 2.983 2.032 -0.951
VO Vanadium monoxide rVO 1.589 0.730 -0.859
CH3CH2SH ethanethiol rCH 1.095 1.840 0.745
CH3CH2SH ethanethiol rCH 1.095 1.836 0.741
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
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.527 0.435
C4H6O2 2,3-Butanedione rCH 1.114 1.546 0.432
Be2 Beryllium diatomic rBeBe 2.460 2.035 -0.425
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.535 0.422
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.533 0.420
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.104 -0.418
Ar2 Argon dimer rArAr 3.758 4.169 0.411
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.510 0.399
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.103 -0.393
NH3NH3 Ammonia Dimer rCC 1.394 1.024 -0.370
NH3NH3 Ammonia Dimer rCC 1.394 1.024 -0.370
NH3NH3 Ammonia Dimer rCC 1.394 1.024 -0.370
NH3NH3 Ammonia Dimer rCC 1.389 1.025 -0.364
NH3NH3 Ammonia Dimer rCC 1.389 1.025 -0.364
NH3NH3 Ammonia Dimer rCC 1.389 1.026 -0.363
Ne2 Neon dimer rNeNe 3.100 2.756 -0.344
Al2 Aluminum diatomic rAlAl 2.701 3.033 0.331
C3H3NO Oxazole rCH 1.075 1.398 0.323
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.408 0.321
CH3CH2SH ethanethiol rCC 1.528 1.840 0.312
C4H8O2 Ethyl acetate rCO 1.203 1.513 0.310
CH3CH2SH ethanethiol rCC 1.528 1.836 0.308
C4H8O2 1,3-Dioxane rCH 1.095 1.403 0.308
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.526 0.301
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 2.311 0.271
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.527 -0.269
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.528 -0.268
Al2 Aluminum diatomic rAlAl 2.701 2.529 -0.173
B2 Boron diatomic rBB 1.590 1.418 -0.172
ClF3 Chlorine trifluoride rFCl 1.597 1.768 0.171
ClF3 Chlorine trifluoride rFCl 1.597 1.768 0.171
NO3 Nitrogen trioxide rNO 1.238 1.377 0.139
Si2 Silicon diatomic rSiSi 2.246 2.108 -0.138
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.106 -0.134
CH3CH2O Ethoxy radical rCC 1.521 1.389 -0.132
Na2 Sodium diatomic rNaNa 3.079 3.201 0.122
C5H8O Cyclopentanone rCH 1.095 1.208 0.113
N2O3 Dinitrogen trioxide rNN 1.864 1.756 -0.108
C3H3NO Oxazole rCN 1.395 1.298 -0.097
C12H8 biphenylene rCC 1.524 1.433 -0.091
C12H8 biphenylene rCC 1.432 1.523 0.091
BC boron monocarbide rBC 1.491 1.403 -0.088
C2 Carbon diatomic rCC 1.243 1.328 0.085
C2 Carbon diatomic rCC 1.243 1.328 0.085
CHCCH2CH3 1-Butyne rCC 1.457 1.539 0.082
NaLi lithium sodium rLiNa 2.889 2.967 0.078
FO2 Dioxygen monofluoride rFO 1.649 1.573 -0.076
AlN Aluminum nitride rNAl 1.786 1.711 -0.075
B2 Boron diatomic rBB 1.590 1.664 0.074
ClF3 Chlorine trifluoride rFCl 1.697 1.768 0.071
ClF3 Chlorine trifluoride rFCl 1.697 1.768 0.071
AlN Aluminum nitride rNAl 1.786 1.855 0.069
AlN Aluminum nitride rNAl 1.786 1.855 0.069
BHCl2 Borane, dichloro- rBH 1.130 1.198 0.068
SiP Silicon monophosphide rSiP 2.078 2.010 -0.068
SiF3 Silicon trifluoride radical rFSi 1.565 1.630 0.065
SO2F2 Sulfuryl fluoride rFS 1.530 1.592 0.062
NCl nitrogen monochloride rNCl 1.611 1.672 0.062
BeCl2 Beryllium chloride rBeCl 1.750 1.811 0.061
LiCl lithium chloride rLiCl 2.021 2.081 0.061
LiCl lithium chloride rLiCl 2.021 2.081 0.061
SiF2 Silicon difluoride rFSi 1.590 1.650 0.060
LiBr Lithium Bromide rLiBr 2.170 2.230 0.059
BrO Bromine monoxide rOBr 1.718 1.776 0.059
SiF silicon monofluoride rSiF 1.604 1.663 0.058
BrF5 bromine pentafluoride rFBr 1.689 1.746 0.057
HCO Formyl radical rCH 1.080 1.137 0.057
CH3OCl methyl hypochlorite rOCl 1.674 1.730 0.056
Li2 Lithium diatomic rLiLi 2.673 2.729 0.056
Li2 Lithium diatomic rLiLi 2.673 2.729 0.056
PF+ phosphorus monofluoride cation rFP 1.500 1.556 0.056
Si2 Silicon diatomic rSiSi 2.246 2.190 -0.056
SCl sulfur monochloride rSCl 1.975 2.031 0.056
SCl sulfur monochloride rSCl 1.975 2.031 0.055
SCl sulfur monochloride rSCl 1.975 2.031 0.055
SiH3F monofluorosilane rSiF 1.595 1.649 0.055
LiS Lithium monosulfide rLiS 2.150 2.205 0.055
Cl2 Chlorine diatomic rClCl 1.988 2.042 0.054
Cl2 Chlorine diatomic rClCl 1.988 2.042 0.054
PF phosphorus monofluoride rFP 1.593 1.647 0.054
SiP Silicon monophosphide rSiP 2.078 2.131 0.054
SOCl2 thionyl chloride rSCl 2.076 2.129 0.053
HN3 hydrogen azide rNH 0.975 1.028 0.053
CO Carbon monoxide rCO 1.128 1.181 0.053
ClF3 Chlorine trifluoride rFCl 1.597 1.649 0.052
ClF3 Chlorine trifluoride rFCl 1.597 1.649 0.052
AlC Aluminum carbide rCAl 1.955 2.007 0.052
GaAs Gallium arsenide rGaAs 2.530 2.582 0.052
PCl phosphorus chloride rPCl 2.018 2.069 0.052
SO Sulfur monoxide rSO 1.481 1.532 0.051
SO Sulfur monoxide rSO 1.481 1.532 0.051
AlF Aluminum monofluoride rAlF 1.654 1.705 0.051
CH3SSCH3 Disulfide, dimethyl rSS 2.038 2.089 0.051
S2 Sulfur diatomic rSS 1.889 1.939 0.050
F2SO Thionyl Fluoride rFS 1.585 1.636 0.050
BrCl Bromine monochloride rClBr 2.136 2.186 0.050
113 molecules.