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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 HF/cc-pVQZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.295 -107.205
Be2 Beryllium diatomic rBeBe 2.460 6.920 4.460
Mg2 Magnesium diatomic rMgMg 3.891 7.454 3.563
Ar2 Argon dimer rArAr 3.758 5.400 1.642
CH3CH2SH ethanethiol rCH 1.095 1.823 0.728
CH3CH2SH ethanethiol rCH 1.089 1.522 0.433
CH3CH2SH ethanethiol rCH 1.092 1.522 0.430
Be2 Beryllium diatomic rBeBe 2.460 2.045 -0.415
Be2 Beryllium diatomic rBeBe 2.460 2.045 -0.415
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.526 0.413
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.523 0.410
NH3NH3 Ammonia Dimer rCC 1.394 0.988 -0.406
NH3NH3 Ammonia Dimer rCC 1.394 0.998 -0.396
NH3NH3 Ammonia Dimer rCC 1.389 0.993 -0.396
NH3NH3 Ammonia Dimer rCC 1.389 0.999 -0.390
GaP Gallium monophosphide rPGa 2.110 2.471 0.361
GaP Gallium monophosphide rPGa 2.110 2.471 0.361
GaP Gallium monophosphide rPGa 2.110 2.471 0.361
GaP Gallium monophosphide rPGa 2.110 2.471 0.361
Ne2 Neon dimer rNeNe 3.100 3.448 0.348
GaP Gallium monophosphide rPGa 2.450 2.140 -0.310
GaP Gallium monophosphide rPGa 2.450 2.140 -0.310
GaP Gallium monophosphide rPGa 2.450 2.140 -0.310
GaP Gallium monophosphide rPGa 2.450 2.140 -0.310
CH3CH2SH ethanethiol rCS 1.820 1.522 -0.298
Al2 Aluminum diatomic rAlAl 2.701 2.999 0.297
CH3CH2SH ethanethiol rCC 1.528 1.823 0.295
AlP Aluminum monophosphide rAlP 2.400 2.109 -0.291
AlP Aluminum monophosphide rAlP 2.400 2.109 -0.291
AlP Aluminum monophosphide rAlP 2.400 2.109 -0.291
C4H8O2 1,3-Dioxane rCH 1.095 1.380 0.285
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.516 -0.280
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.517 -0.279
B2 Boron diatomic rBB 1.590 1.335 -0.255
GaP Gallium monophosphide rPGa 2.240 2.471 0.231
GaP Gallium monophosphide rPGa 2.240 2.471 0.231
GaP Gallium monophosphide rPGa 2.240 2.471 0.231
GaP Gallium monophosphide rPGa 2.240 2.471 0.231
GaP Gallium monophosphide rPGa 2.250 2.471 0.221
GaP Gallium monophosphide rPGa 2.250 2.471 0.221
GaP Gallium monophosphide rPGa 2.250 2.471 0.221
GaP Gallium monophosphide rPGa 2.250 2.471 0.221
Si2 Silicon diatomic rSiSi 2.246 2.053 -0.193
Al2 Aluminum diatomic rAlAl 2.701 2.544 -0.158
Al2 Aluminum diatomic rAlAl 2.701 2.544 -0.158
VO Vanadium monoxide rVO 1.589 1.745 0.156
AlP Aluminum monophosphide rAlP 2.260 2.109 -0.151
AlP Aluminum monophosphide rAlP 2.260 2.109 -0.151
AlP Aluminum monophosphide rAlP 2.260 2.109 -0.151
AlP Aluminum monophosphide rAlP 2.400 2.258 -0.142
AlP Aluminum monophosphide rAlP 2.400 2.258 -0.142
AlP Aluminum monophosphide rAlP 2.400 2.258 -0.142
CH3CH2O Ethoxy radical rCC 1.521 1.382 -0.139
FNO Nitrosyl fluoride rNF 1.512 1.387 -0.125
SiP Silicon monophosphide rSiP 2.078 1.964 -0.113
Na2 Sodium diatomic rNaNa 3.079 3.191 0.112
Li2 Lithium diatomic rLiLi 2.673 2.784 0.111
Li2 Lithium diatomic rLiLi 2.673 2.784 0.111
AlP Aluminum monophosphide rAlP 2.220 2.109 -0.111
AlP Aluminum monophosphide rAlP 2.220 2.109 -0.111
AlP Aluminum monophosphide rAlP 2.220 2.109 -0.111
F2+ flourine diatomic cation rFF 1.322 1.212 -0.110
NaLi lithium sodium rLiNa 2.889 2.999 0.110
GaP Gallium monophosphide rPGa 2.250 2.140 -0.110
GaP Gallium monophosphide rPGa 2.250 2.140 -0.110
GaP Gallium monophosphide rPGa 2.250 2.140 -0.110
GaP Gallium monophosphide rPGa 2.250 2.140 -0.110
GaP Gallium monophosphide rPGa 2.240 2.140 -0.100
GaP Gallium monophosphide rPGa 2.240 2.140 -0.100
GaP Gallium monophosphide rPGa 2.240 2.140 -0.100
GaP Gallium monophosphide rPGa 2.240 2.140 -0.100
SiC silicon monocarbide rCSi 1.722 1.622 -0.100
SiC silicon monocarbide rCSi 1.722 1.622 -0.100
HNO2 Nitrous acid rNO 1.442 1.343 -0.099
BN boron nitride rBN 1.325 1.231 -0.094
BN boron nitride rBN 1.325 1.231 -0.094
H2O2 Hydrogen peroxide rOO 1.475 1.385 -0.090
H2O2 Hydrogen peroxide rOO 1.475 1.385 -0.090
B2 Boron diatomic rBB 1.590 1.501 -0.089
B2 Boron diatomic rBB 1.590 1.501 -0.089
O3 Ozone rOO 1.278 1.193 -0.085
F2 Fluorine diatomic rFF 1.412 1.328 -0.084
F2 Fluorine diatomic rFF 1.412 1.328 -0.084
B2 Boron diatomic rBB 1.590 1.674 0.084
CH2O2 Dioxirane rOO 1.516 1.433 -0.082
HOF Hypofluorous acid rFO 1.442 1.362 -0.080
BO2 Boron dioxide rBO 1.265 1.188 -0.077
BO2 Boron dioxide rBO 1.265 1.188 -0.077
TiH Titanium monohydride rHTi 1.785 1.860 0.076
Ne2+ Neon dimer cation rNeNe 1.765 1.690 -0.075
F2O Difluorine monoxide rFO 1.405 1.333 -0.072
CF3OF Trifluoromethylhypofluorite rOF 1.421 1.351 -0.070
AlO Aluminum monoxide rAlO 1.618 1.685 0.067
AlO Aluminum monoxide rAlO 1.618 1.685 0.067
H2O3 Hydrogen trioxide rOO 1.428 1.362 -0.066
HPO HPO rPO 1.512 1.446 -0.066
HCF Fluoromethylene rCH 1.138 1.073 -0.065
NF2 Difluoroamino radical rNF 1.370 1.306 -0.064
NF2 Difluoroamino radical rNF 1.370 1.306 -0.064
BC boron monocarbide rBC 1.491 1.428 -0.063
AlN Aluminum nitride rNAl 1.786 1.724 -0.062
BC boron monocarbide rBC 1.491 1.429 -0.062
O2- oxygen diatomic anion rOO 1.350 1.289 -0.061
HNO Nitrosyl hydride rNH 1.090 1.030 -0.060
GaCl3 Gallium trichloride rClGa 2.180 2.120 -0.060
B3N3H6 borazine rHN 1.050 0.991 -0.059
P2+ phosphorus dimer cation rPP 1.986 1.928 -0.058
NH2OH hydroxylamine rNO 1.453 1.395 -0.058
SO Sulfur monoxide rOS 1.500 1.443 -0.057
SO Sulfur monoxide rOS 1.500 1.443 -0.057
O2+ diatomic oxygen cation rOO 1.116 1.061 -0.056
HOBr Hypobromous acid rBrO 1.834 1.778 -0.056
HOBr Hypobromous acid rBrO 1.834 1.778 -0.056
SO Sulfur monoxide rOS 1.500 1.445 -0.056
SO Sulfur monoxide rOS 1.500 1.445 -0.056
SO Sulfur monoxide rOS 1.500 1.445 -0.056
SO Sulfur monoxide rOS 1.500 1.445 -0.056
BrNO Nitrosyl bromide rNO 1.146 1.091 -0.055
BH Boron monohydride rBH 1.232 1.178 -0.054
CH3CH2NH2 Ethylamine rNH 1.052 0.998 -0.054
O2 Oxygen diatomic rOO 1.208 1.154 -0.054
GaAs Gallium arsenide rGaAs 2.530 2.584 0.054
SeO2 Selenium dioxide rSeO 1.607 1.554 -0.053
CO Carbon monoxide rCO 1.128 1.181 0.052
BeCl2 Beryllium chloride rBeCl 1.750 1.802 0.052
ClNO Nitrosyl chloride rNCl 1.975 1.924 -0.051
SeO Selenium monoxide rSeO 1.639 1.588 -0.051
NS+ nitrogen sulfide cation rNS 1.440 1.389 -0.051
128 molecules.