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=FULL/cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 4.922 2.462
Mg2 Magnesium diatomic rMgMg 3.891 5.289 1.399
VO Vanadium monoxide rVO 1.589 0.762 -0.828
CH3CH2SH ethanethiol rCH 1.095 1.836 0.741
C3H6O 2-Propen-1-ol rOH 0.960 1.506 0.546
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.539 0.448
CH3CH2SH ethanethiol rCH 1.089 1.529 0.440
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.101 -0.439
CH3CH2SH ethanethiol rCH 1.092 1.529 0.437
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.526 0.434
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.104 -0.418
Be2 Beryllium diatomic rBeBe 2.460 2.043 -0.417
Ar2 Argon dimer rArAr 3.758 4.157 0.399
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.509 0.398
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.102 -0.394
NH3NH3 Ammonia Dimer rCC 1.394 1.010 -0.384
NH3NH3 Ammonia Dimer rCC 1.389 1.015 -0.374
NH3NH3 Ammonia Dimer rCC 1.394 1.024 -0.370
NH3NH3 Ammonia Dimer rCC 1.389 1.025 -0.364
C3H3NO Oxazole rCH 1.075 1.399 0.324
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.409 0.322
C4H8O2 Ethyl acetate rCO 1.203 1.512 0.309
CH3CH2SH ethanethiol rCC 1.528 1.836 0.308
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.526 0.301
CH3CH2SH ethanethiol rCS 1.820 1.529 -0.291
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.307 0.267
ClF3 Chlorine trifluoride rFCl 1.597 1.776 0.179
ClF3 Chlorine trifluoride rFCl 1.597 1.776 0.179
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.105 -0.135
Na2 Sodium diatomic rNaNa 3.079 3.211 0.132
C5H8O Cyclopentanone rCH 1.095 1.211 0.116
C3H3NO Oxazole rCN 1.395 1.299 -0.097
C12H8 biphenylene rCC 1.524 1.434 -0.090
C12H8 biphenylene rCC 1.432 1.521 0.089
C2 Carbon diatomic rCC 1.243 1.331 0.089
CHCCH2CH3 1-Butyne rCC 1.457 1.538 0.081
ClF3 Chlorine trifluoride rFCl 1.697 1.776 0.079
ClF3 Chlorine trifluoride rFCl 1.697 1.776 0.079
B2 Boron diatomic rBB 1.590 1.662 0.072
BrO Bromine monoxide rOBr 1.718 1.786 0.068
SiF3 Silicon trifluoride radical rFSi 1.565 1.631 0.066
LiCl lithium chloride rLiCl 2.021 2.081 0.060
BeCl2 Beryllium chloride rBeCl 1.750 1.810 0.060
SCl sulfur monochloride rSCl 1.975 2.032 0.057
SCl sulfur monochloride rSCl 1.975 2.032 0.057
ClF3 Chlorine trifluoride rFCl 1.597 1.654 0.057
ClF3 Chlorine trifluoride rFCl 1.597 1.654 0.057
Cl2 Chlorine diatomic rClCl 1.988 2.045 0.057
LiS Lithium monosulfide rLiS 2.150 2.203 0.054
F2SO Thionyl Fluoride rFS 1.585 1.638 0.053
SF Monosulfur monofluoride rSF 1.599 1.650 0.051
SCl2 Sulfur dichloride rSCl 2.014 2.065 0.051
52 molecules.