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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 mPW1PW91/TZVP

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
VO Vanadium monoxide rVO 1.589 0.764 -0.825
CH3CH2SH ethanethiol rCH 1.095 1.830 0.735
Ar2 Argon dimer rArAr 3.758 4.364 0.606
C3H6O 2-Propen-1-ol rOH 0.960 1.490 0.530
Be2 Beryllium diatomic rBeBe 2.460 2.008 -0.452
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.089 -0.451
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.530 0.439
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.090 -0.432
CH3CH2SH ethanethiol rCH 1.089 1.515 0.426
CH3CH2SH ethanethiol rCH 1.092 1.515 0.423
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.511 0.419
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.090 -0.406
NH3NH3 Ammonia Dimer rCC 1.394 1.002 -0.392
NH3NH3 Ammonia Dimer rCC 1.394 1.011 -0.383
NH3NH3 Ammonia Dimer rCC 1.389 1.009 -0.380
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.490 0.379
NH3NH3 Ammonia Dimer rCC 1.389 1.013 -0.376
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.402 0.315
C3H3NO Oxazole rCH 1.075 1.383 0.308
CH3CH2SH ethanethiol rCS 1.820 1.515 -0.305
CH3CH2SH ethanethiol rCC 1.528 1.830 0.302
C4H8O2 Ethyl acetate rCO 1.203 1.500 0.297
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.513 0.288
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.279 0.239
CaH Calcium monohydride rHCa 2.003 2.163 0.160
ClF3 Chlorine trifluoride rFCl 1.597 1.756 0.160
ClF3 Chlorine trifluoride rFCl 1.597 1.756 0.160
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.086 -0.154
LiK Lithium Potassium rLiK 3.270 3.409 0.139
K2 Potassium dimer rKK 3.905 4.027 0.122
Mg2 Magnesium diatomic rMgMg 3.891 3.775 -0.116
C3H3NO Oxazole rCN 1.395 1.285 -0.111
C12H8 biphenylene rCC 1.524 1.415 -0.109
C5H8O Cyclopentanone rCH 1.095 1.202 0.107
Be2 Beryllium diatomic rBeBe 2.460 2.361 -0.099
Ne2+ Neon dimer cation rNeNe 1.765 1.846 0.081
B2 Boron diatomic rBB 1.590 1.518 -0.072
CHCCH2CH3 1-Butyne rCC 1.457 1.529 0.072
C12H8 biphenylene rCC 1.432 1.501 0.069
CO Carbon monoxide rCO 1.128 1.196 0.068
Li2 Lithium diatomic rLiLi 2.673 2.736 0.063
BN boron nitride rBN 1.325 1.262 -0.063
CH3CHNOH Acetaldoxime rCC 1.550 1.488 -0.062
GaCl3 Gallium trichloride rClGa 2.180 2.120 -0.061
ClF3 Chlorine trifluoride rFCl 1.697 1.756 0.060
ClF3 Chlorine trifluoride rFCl 1.697 1.756 0.060
C2 Carbon diatomic rCC 1.243 1.300 0.057
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.086 0.056
BeCl2 Beryllium chloride rBeCl 1.750 1.803 0.053
Na2 Sodium diatomic rNaNa 3.079 3.132 0.053
HClO4 perchloric acid rOCl 1.404 1.456 0.052
SO2F2 Sulfuryl fluoride rFS 1.530 1.581 0.051
B2 Boron diatomic rBB 1.590 1.640 0.050
53 molecules.