return to home page Computational Chemistry Comparison and Benchmark DataBase Release 17b (September 2015) 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 CCD/3-21G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 4.810 2.350
VO Vanadium monoxide rVO 1.589 0.738 -0.852
Mg2 Magnesium diatomic rMgMg 3.891 4.643 0.752
CH3CH2SH ethanethiol rCH 1.095 1.841 0.746
C3H6O 2-Propen-1-ol rOH 0.960 1.519 0.559
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.558 0.467
CH3CH2SH ethanethiol rCH 1.089 1.550 0.461
CH3CH2SH ethanethiol rCH 1.092 1.550 0.458
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.542 0.450
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.096 -0.444
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.555 0.442
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.551 0.438
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.098 -0.424
C4H6O2 2,3-Butanedione rCH 1.114 1.538 0.424
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.522 0.411
Be2 Beryllium diatomic rBeBe 2.460 2.050 -0.410
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.096 -0.400
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.463 0.376
NH3NH3 Ammonia Dimer rCC 1.394 1.023 -0.371
NH3NH3 Ammonia Dimer rCC 1.394 1.025 -0.369
NH3NH3 Ammonia Dimer rCC 1.389 1.024 -0.365
NH3NH3 Ammonia Dimer rCC 1.389 1.028 -0.361
C3H3NO Oxazole rCH 1.075 1.431 0.356
C4H8O2 1,3-Dioxane rCH 1.095 1.450 0.355
C4H8O2 Ethyl acetate rCO 1.203 1.522 0.319
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.542 0.317
CH3CH2SH ethanethiol rCC 1.528 1.841 0.313
K2 Potassium dimer rKK 3.905 4.186 0.281
CH3CH2SH ethanethiol rCS 1.820 1.550 -0.270
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.542 -0.254
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.543 -0.253
Al2 Aluminum diatomic rAlAl 2.701 2.937 0.236
Ar2 Argon dimer rArAr 3.758 3.982 0.224
KCl Potassium Chloride rKCl 2.667 2.889 0.223
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.261 0.221
CaH Calcium monohydride rHCa 2.003 2.207 0.205
Si2 Silicon diatomic rSiSi 2.246 2.057 -0.189
LiK Lithium Potassium rLiK 3.270 3.453 0.183
B2 Boron diatomic rBB 1.590 1.412 -0.178
ClF3 Chlorine trifluoride rFCl 1.597 1.772 0.176
ClF3 Chlorine trifluoride rFCl 1.597 1.772 0.176
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.076 -0.164
KH Potassium hydride rHK 2.243 2.387 0.144
C5H8O Cyclopentanone rCH 1.095 1.233 0.138
O2 Oxygen diatomic rOO 1.208 1.338 0.131
C12H8 biphenylene rCC 1.432 1.548 0.116
NCl nitrogen monochloride rNCl 1.611 1.719 0.108
O2+ diatomic oxygen cation rOO 1.116 1.223 0.107
O2+ diatomic oxygen cation rOO 1.116 1.223 0.107
O2 Oxygen diatomic rOO 1.208 1.311 0.104
CHCCH2CH3 1-Butyne rCC 1.457 1.560 0.103
SiP Silicon monophosphide rSiP 2.078 1.974 -0.103
Na2 Sodium diatomic rNaNa 3.079 3.181 0.102
TiCl Titanium Monochloride rClTi 2.265 2.365 0.101
CH3OCl methyl hypochlorite rCO 1.389 1.489 0.100
Ne2 Neon dimer rNeNe 3.100 3.000 -0.100
OH- hydroxide anion rOH 0.964 1.061 0.097
F2+ flourine diatomic cation rFF 1.322 1.419 0.097
CuF Copper monofluoride rCuF 1.745 1.649 -0.096
AlN Aluminum nitride rNAl 1.786 1.694 -0.093
H2O3 Hydrogen trioxide rOO 1.428 1.520 0.092
NaK Sodium Potassium rNaK 3.589 3.680 0.091
Ne2+ Neon dimer cation rNeNe 1.765 1.674 -0.091
CH3CHNOH Acetaldoxime rNO 1.408 1.499 0.091
CH3OCl methyl hypochlorite rOCl 1.674 1.765 0.091
O2- oxygen diatomic anion rOO 1.350 1.439 0.089
NaLi lithium sodium rLiNa 2.889 2.978 0.089
He2+ helium dimer cation rHeHe 1.081 1.169 0.088
CH2NOH formaldoxime rN-O 1.408 1.496 0.088
KBr Potassium Bromide rKBr 2.821 2.909 0.088
C2 Carbon diatomic rCC 1.243 1.331 0.088
C2 Carbon diatomic rCC 1.243 1.331 0.088
HO2 Hydroperoxy radical rOO 1.331 1.418 0.087
BC boron monocarbide rBC 1.491 1.578 0.087
BC boron monocarbide rBC 1.491 1.405 -0.087
C3H3NO Oxazole rCN 1.395 1.313 -0.083
BrO Bromine monoxide rOBr 1.718 1.800 0.082
NO- nitric oxide anion rNO 1.258 1.340 0.082
CH2O2 Dioxirane rCO 1.388 1.469 0.081
NaF sodium fluoride rNaF 1.926 1.846 -0.080
CO Carbon monoxide rCO 1.128 1.208 0.079
CF3OF Trifluoromethylhypofluorite rOF 1.421 1.500 0.079
CF3OF Trifluoromethylhypofluorite rOF 1.421 1.500 0.079
C12H8 biphenylene rCC 1.524 1.447 -0.077
SeO Selenium monoxide rSeO 1.639 1.716 0.077
NO- nitric oxide anion rNO 1.258 1.334 0.076
ClF3 Chlorine trifluoride rFCl 1.697 1.772 0.076
ClF3 Chlorine trifluoride rFCl 1.697 1.772 0.076
SiP Silicon monophosphide rSiP 2.078 2.003 -0.075
NF nitrogen fluoride rNF 1.317 1.392 0.075
LiH Lithium Hydride rLiH 1.595 1.669 0.075
CH2O2 Dioxirane rOO 1.516 1.589 0.073
NCl nitrogen monochloride rNCl 1.611 1.682 0.071
NH2OH hydroxylamine rNO 1.453 1.524 0.071
C3H8O2 1,3-Propanediol rCO 1.410 1.480 0.070
HCNO fulminic acid rNO 1.199 1.269 0.070
ZnS Zinc sulfide rSZn 2.046 1.976 -0.070
HCNO fulminic acid rNO 1.199 1.269 0.070
HCNO fulminic acid rNO 1.199 1.269 0.070
HNO2 Nitrous acid rNO 1.442 1.511 0.069
LiCl lithium chloride rLiCl 2.021 2.089 0.068
ClF3 Chlorine trifluoride rFCl 1.597 1.665 0.068
ClF3 Chlorine trifluoride rFCl 1.597 1.665 0.068
CH3I methyl iodide rCI 2.136 2.204 0.068
SO Sulfur monoxide rSO 1.481 1.548 0.067
SO Sulfur monoxide rSO 1.481 1.548 0.067
H2O2 Hydrogen peroxide rOO 1.475 1.541 0.066
LiS Lithium monosulfide rLiS 2.150 2.216 0.066
H2O2 Hydrogen peroxide rOO 1.475 1.541 0.066
HN3 hydrogen azide rNH 0.975 1.039 0.064
ICl Iodine monochloride rClI 2.321 2.384 0.063
F2 Fluorine diatomic rFF 1.412 1.474 0.062
CF2 Difluoromethylene rCF 1.297 1.359 0.062
C5H8 Bicyclo[2.1.0]pentane rCC 1.507 1.568 0.061
NaH sodium hydride rNaH 1.887 1.947 0.061
I2 Iodine diatomic rII 2.665 2.725 0.060
B2 Boron diatomic rBB 1.590 1.650 0.060
BeCl2 Beryllium chloride rBeCl 1.750 1.809 0.059
HCF Fluoromethylene rCF 1.305 1.364 0.059
MgF2 Magnesium fluoride rFMg 1.770 1.711 -0.059
N2O Nitrous oxide rNO 1.184 1.243 0.059
Li2 Lithium diatomic rLiLi 2.673 2.731 0.058
CCl2 dichloromethylene rCCl 1.711 1.768 0.057
HNO2 Nitrous acid rNO 1.169 1.226 0.057
CH3CH2O Ethoxy radical rCC 1.521 1.464 -0.057
C4H8O Furan, tetrahydro- rCO 1.428 1.484 0.056
BrF5 bromine pentafluoride rFBr 1.689 1.744 0.055
BH3NH3 borane ammonia rBN 1.645 1.700 0.055
S2Cl2 Disulfur dichloride rSS 1.931 1.984 0.053
C3H3NO Oxazole rCO 1.357 1.410 0.053
MgH+ magnesium monohydride cation rHMg 1.652 1.704 0.052
C3F8 perfluoropropane rCF 1.330 1.382 0.052
HOBr Hypobromous acid rBrO 1.834 1.886 0.052
GaCl3 Gallium trichloride rClGa 2.180 2.128 -0.052
C2Cl2 dichloroacetylene rCCl 1.612 1.663 0.052
FCO Carbonyl fluoride rCF 1.326 1.376 0.050
136 molecules.