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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 CCSD=FULL/cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
VO Vanadium monoxide rVO 1.589 0.762 -0.828
CH3CH2SH ethanethiol rCH 1.095 1.822 0.727
CH3CH2SH ethanethiol rCH 1.095 1.820 0.725
C3H6O 2-Propen-1-ol rOH 0.960 1.490 0.530
Be2 Beryllium diatomic rBeBe 2.460 2.002 -0.458
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.084 -0.456
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.087 -0.435
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.525 0.434
CH3CH2SH ethanethiol rCH 1.089 1.515 0.426
CH3CH2SH ethanethiol rCH 1.089 1.515 0.426
CH3CH2SH ethanethiol rCH 1.092 1.515 0.423
CH3CH2SH ethanethiol rCH 1.092 1.515 0.423
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.511 0.419
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.509 0.417
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.084 -0.412
NH3NH3 Ammonia Dimer rCC 1.394 0.998 -0.396
NH3NH3 Ammonia Dimer rCC 1.389 1.003 -0.386
NH3NH3 Ammonia Dimer rCC 1.394 1.009 -0.385
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.492 0.381
NH3NH3 Ammonia Dimer rCC 1.389 1.010 -0.379
C3H3NO Oxazole rCH 1.075 1.387 0.311
CH3CHF2 Ethane, 1,1-difluoro- rCF 1.364 1.673 0.309
CH3CH2SH ethanethiol rCS 1.820 1.515 -0.305
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.392 0.305
CH3CH2SH ethanethiol rCS 1.820 1.515 -0.305
CH3CH2SH ethanethiol rCC 1.528 1.822 0.294
C4H8O2 Ethyl acetate rCO 1.203 1.496 0.293
Ar2 Argon dimer rArAr 3.758 4.051 0.293
CH3CH2SH ethanethiol rCC 1.528 1.820 0.292
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.508 0.283
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.268 0.228
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.081 -0.159
Mg2 Magnesium diatomic rMgMg 3.891 4.011 0.120
ClF3 Chlorine trifluoride rFCl 1.597 1.717 0.120
ClF3 Chlorine trifluoride rFCl 1.597 1.717 0.120
C3H3NO Oxazole rCN 1.395 1.283 -0.113
PF3 Phosphorus trifluoride rFP 1.561 1.670 0.109
C5H8O Cyclopentanone rCH 1.095 1.201 0.106
NF3 Nitrogen trifluoride rNF 1.365 1.459 0.094
CHCl3 Chloroform rCCl 1.762 1.681 -0.081
C3H4O Cyclopropanone rCO 1.191 1.270 0.079
GaCl3 Gallium trichloride rClGa 2.180 2.103 -0.078
B2 Boron diatomic rBB 1.590 1.514 -0.076
C3H4O Cyclopropanone rCH 1.086 1.012 -0.074
PCl3 Phosphorus trichloride rPCl 2.043 1.974 -0.069
CHCCH2CH3 1-Butyne rCC 1.457 1.525 0.068
C2 Carbon diatomic rCC 1.243 1.306 0.063
CH3CHNOH Acetaldoxime rCC 1.550 1.487 -0.063
C4H6 Methylenecyclopropane rCH 1.088 1.033 -0.055
FNO Nitrosyl fluoride rNF 1.512 1.458 -0.054
C4H6 Methylenecyclopropane rCH 1.090 1.038 -0.052
H2O2 Hydrogen peroxide rOO 1.475 1.423 -0.052
BN boron nitride rBN 1.325 1.273 -0.052
53 molecules.