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 CCSD(T)=FULL/6-31G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
H2SO4 Sulfuric acid rOH 0.970 2.856 1.886
VO Vanadium monoxide rVO 1.589 0.758 -0.831
Mg2 Magnesium diatomic rMgMg 3.891 4.657 0.766
CH3CH2SH ethanethiol rCH 1.095 1.829 0.734
Ne2 Neon dimer rNeNe 3.100 2.592 -0.508
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.095 -0.445
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.536 0.445
Be2 Beryllium diatomic rBeBe 2.460 2.018 -0.442
Be2 Beryllium diatomic rBeBe 2.460 2.019 -0.441
CH3CH2SH ethanethiol rCH 1.089 1.526 0.437
CH3CH2SH ethanethiol rCH 1.092 1.526 0.434
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.522 0.430
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.097 -0.425
Ar2 Argon dimer rArAr 3.758 4.161 0.403
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.097 -0.399
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.504 0.393
NH3NH3 Ammonia Dimer rCC 1.394 1.022 -0.372
NH3NH3 Ammonia Dimer rCC 1.394 1.022 -0.372
NH3NH3 Ammonia Dimer rCC 1.389 1.022 -0.367
NH3NH3 Ammonia Dimer rCC 1.389 1.024 -0.365
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.417 0.330
C3H3NO Oxazole rCH 1.075 1.401 0.326
C4H8O2 Ethyl acetate rCO 1.203 1.508 0.305
CH3CH2SH ethanethiol rCC 1.528 1.829 0.301
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.520 0.295
CH3CH2SH ethanethiol rCS 1.820 1.526 -0.294
Al2 Aluminum diatomic rAlAl 2.701 2.957 0.256
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.267 0.227
K2 Potassium dimer rKK 3.905 4.111 0.206
ClF3 Chlorine trifluoride rFCl 1.597 1.763 0.167
ClF3 Chlorine trifluoride rFCl 1.597 1.763 0.167
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.080 -0.160
Si2 Silicon diatomic rSiSi 2.246 2.089 -0.157
CaH Calcium monohydride rHCa 2.003 2.154 0.152
Be2 Beryllium diatomic rBeBe 2.460 2.607 0.147
CH3CH2O Ethoxy radical rCC 1.521 1.390 -0.131
C5H8O Cyclopentanone rCH 1.095 1.220 0.125
ONNO NO dimer rNN 2.236 2.340 0.104
C2 Carbon diatomic rCC 1.243 1.346 0.104
LiK Lithium Potassium rLiK 3.270 3.368 0.098
CO+ carbon monoxide cation rCO 1.115 1.212 0.097
C3H3NO Oxazole rCN 1.395 1.299 -0.096
CO Carbon monoxide rCO 1.128 1.223 0.095
NH Imidogen rHN 1.034 1.119 0.085
NH Imidogen rNH 1.036 1.119 0.083
C2 Carbon diatomic rCC 1.243 1.325 0.082
HOCH2COOH Hydroxyacetic acid rCC 1.495 1.577 0.082
BC boron monocarbide rBC 1.491 1.411 -0.080
He2+ helium dimer cation rHeHe 1.081 1.159 0.079
CHCCH2CH3 1-Butyne rCC 1.457 1.535 0.078
HOCH2COOH Hydroxyacetic acid rHO 0.956 1.033 0.077
KCl Potassium Chloride rKCl 2.667 2.743 0.076
HOCH2COOH Hydroxyacetic acid rCO 1.349 1.422 0.073
CH2 Methylene rCH 1.085 1.158 0.073
CH2 Methylene rCH 1.085 1.158 0.073
Na2 Sodium diatomic rNaNa 3.079 3.149 0.070
SiP Silicon monophosphide rSiP 2.078 2.007 -0.070
HOCH2COOH Hydroxyacetic acid rCO 1.406 1.474 0.068
ClF3 Chlorine trifluoride rFCl 1.697 1.763 0.067
ClF3 Chlorine trifluoride rFCl 1.697 1.763 0.067
B2 Boron diatomic rBB 1.590 1.528 -0.062
B2 Boron diatomic rBB 1.590 1.529 -0.061
BrO Bromine monoxide rOBr 1.718 1.779 0.061
CH3OCl methyl hypochlorite rOCl 1.674 1.734 0.060
HClO4 perchloric acid rOCl 1.404 1.463 0.059
LiH Lithium Hydride rLiH 1.595 1.652 0.057
LiH Lithium Hydride rLiH 1.595 1.652 0.057
SO Sulfur monoxide rSO 1.481 1.538 0.057
SO Sulfur monoxide rSO 1.481 1.538 0.057
NaLi lithium sodium rLiNa 2.889 2.945 0.056
Ne2+ Neon dimer cation rNeNe 1.765 1.710 -0.055
GaCl3 Gallium trichloride rClGa 2.180 2.125 -0.055
Se2 Selenium diatomic rSeSe 2.166 2.220 0.054
HOCH2COOH Hydroxyacetic acid rCO 1.210 1.263 0.053
HClO4 perchloric acid rOCl 1.641 1.694 0.053
S2 Sulfur diatomic rSS 1.889 1.941 0.052
SeO Selenium monoxide rSeO 1.639 1.691 0.052
Li2 Lithium diatomic rLiLi 2.673 2.724 0.051
CH2 Methylene rHC 1.107 1.158 0.051
CH2 Methylene rHC 1.107 1.158 0.051
HN3 hydrogen azide rNH 0.975 1.026 0.051
Cl2 Chlorine diatomic rClCl 1.988 2.038 0.050
Cl2 Chlorine diatomic rClCl 1.988 2.038 0.050
83 molecules.