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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 B2PLYP=FULL/3-21G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
VO Vanadium monoxide rVO 1.589 0.768 -0.821
Na2 Sodium diatomic rNaNa 3.079 2.292 -0.787
CH3CH2SH ethanethiol rCH 1.095 1.841 0.746
Be2 Beryllium diatomic rBeBe 2.460 3.171 0.711
C3H6O 2-Propen-1-ol rOH 0.960 1.507 0.547
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.551 0.460
CH3CH2SH ethanethiol rCH 1.089 1.540 0.451
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.090 -0.450
CH3CH2SH ethanethiol rCH 1.092 1.540 0.448
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.093 -0.429
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.091 -0.405
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.509 0.398
NH3NH3 Ammonia Dimer rCC 1.394 1.012 -0.382
NH3NH3 Ammonia Dimer rCC 1.394 1.020 -0.374
NH3NH3 Ammonia Dimer rCC 1.389 1.015 -0.374
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.457 0.370
NH3NH3 Ammonia Dimer rCC 1.389 1.022 -0.367
C3H3NO Oxazole rCH 1.075 1.422 0.347
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.539 0.314
CH3CH2SH ethanethiol rCC 1.528 1.841 0.313
C4H8O2 Ethyl acetate rCO 1.203 1.514 0.311
CH3CH2SH ethanethiol rCS 1.820 1.540 -0.280
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.268 0.228
ClF3 Chlorine trifluoride rFCl 1.597 1.780 0.183
ClF3 Chlorine trifluoride rFCl 1.597 1.780 0.183
O2+ diatomic oxygen cation rOO 1.116 1.286 0.170
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.078 -0.162
C5H8O Cyclopentanone rCH 1.095 1.233 0.138
O2 Oxygen diatomic rOO 1.208 1.332 0.125
NaF sodium fluoride rNaF 1.926 1.825 -0.101
CHCCH2CH3 1-Butyne rCC 1.457 1.553 0.096
HO2 Hydroperoxy radical rOO 1.331 1.426 0.095
C2 Carbon diatomic rCC 1.243 1.332 0.089
C3H3NO Oxazole rCN 1.395 1.311 -0.084
ClF3 Chlorine trifluoride rFCl 1.697 1.780 0.083
ClF3 Chlorine trifluoride rFCl 1.697 1.780 0.083
BrO Bromine monoxide rOBr 1.718 1.798 0.080
CH2NOH formaldoxime rN-O 1.408 1.488 0.080
ClF3 Chlorine trifluoride rFCl 1.597 1.674 0.078
ClF3 Chlorine trifluoride rFCl 1.597 1.674 0.078
FO Oxygen monofluoride rFO 1.354 1.430 0.075
CF3OF Trifluoromethylhypofluorite rOF 1.421 1.494 0.073
B2 Boron diatomic rBB 1.590 1.649 0.059
TiCl Titanium Monochloride rClTi 2.265 2.323 0.059
H2O2 Hydrogen peroxide rOO 1.475 1.534 0.059
NO Nitric oxide rNO 1.154 1.211 0.057
HCNO fulminic acid rNO 1.199 1.256 0.057
HCNO fulminic acid rNO 1.199 1.255 0.056
B2 Boron diatomic rBB 1.590 1.534 -0.056
LiCl lithium chloride rLiCl 2.021 2.073 0.052
N2O Nitrous oxide rNO 1.184 1.236 0.052
LiS Lithium monosulfide rLiS 2.150 2.200 0.050
C3H3NO Oxazole rCO 1.357 1.408 0.050
FCO Carbonyl fluoride rCF 1.326 1.376 0.050
54 molecules.