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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/aug-cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
VO Vanadium monoxide rVO 1.589 0.763 -0.827
CH3CH2SH ethanethiol rCH 1.095 1.819 0.724
CH3CH2SH ethanethiol rCH 1.095 1.818 0.723
C3H6O 2-Propen-1-ol rOH 0.960 1.489 0.529
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.086 -0.454
Be2 Beryllium diatomic rBeBe 2.460 2.008 -0.452
CH3CH2SH ethanethiol rCH 1.089 1.515 0.426
CH3CH2SH ethanethiol rCH 1.089 1.514 0.425
CH3CH2SH ethanethiol rCH 1.092 1.515 0.423
CH3CH2SH ethanethiol rCH 1.092 1.514 0.422
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.508 0.416
NH3NH3 Ammonia Dimer rCC 1.394 1.010 -0.384
NH3NH3 Ammonia Dimer rCC 1.394 1.010 -0.384
NH3NH3 Ammonia Dimer rCC 1.389 1.011 -0.378
NH3NH3 Ammonia Dimer rCC 1.389 1.012 -0.377
C3H3NO Oxazole rCH 1.075 1.386 0.311
CH3CHF2 Ethane, 1,1-difluoro- rCF 1.364 1.673 0.309
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.393 0.306
CH3CH2SH ethanethiol rCS 1.820 1.514 -0.306
CH3CH2SH ethanethiol rCS 1.820 1.515 -0.305
CH3CH2SH ethanethiol rCC 1.528 1.819 0.291
CH3CH2SH ethanethiol rCC 1.528 1.818 0.290
ClF3 Chlorine trifluoride rFCl 1.597 1.718 0.121
ClF3 Chlorine trifluoride rFCl 1.597 1.718 0.121
C3H3NO Oxazole rCN 1.395 1.282 -0.113
PF3 Phosphorus trifluoride rFP 1.561 1.671 0.110
NF3 Nitrogen trifluoride rNF 1.365 1.460 0.095
CHCl3 Chloroform rCCl 1.762 1.681 -0.081
C3H4O Cyclopropanone rCO 1.191 1.270 0.079
B2 Boron diatomic rBB 1.590 1.513 -0.077
GaCl3 Gallium trichloride rClGa 2.180 2.103 -0.077
C3H4O Cyclopropanone rCH 1.086 1.012 -0.074
PCl3 Phosphorus trichloride rPCl 2.043 1.973 -0.070
CHCCH2CH3 1-Butyne rCC 1.457 1.525 0.068
CH3CHNOH Acetaldoxime rCC 1.550 1.487 -0.063
C2 Carbon diatomic rCC 1.243 1.304 0.062
Ne2+ Neon dimer cation rNeNe 1.765 1.710 -0.055
BN boron nitride rBN 1.325 1.271 -0.054
Be2 Beryllium diatomic rBeBe 2.460 2.406 -0.054
H2O2 Hydrogen peroxide rOO 1.475 1.424 -0.051
CH3ONO Methyl nitrite rNO 1.398 1.347 -0.051
BH Boron monohydride rBH 1.232 1.182 -0.051
42 molecules.