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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 B1B95/6-31G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
VO Vanadium monoxide rVO 1.589 0.755 -0.835
CH3CH2SH ethanethiol rCH 1.095 1.826 0.731
CH3CH2SH ethanethiol rCH 1.095 1.823 0.728
C3H6O 2-Propen-1-ol rOH 0.960 1.492 0.532
Be2 Beryllium diatomic rBeBe 2.460 2.010 -0.450
Be2 Beryllium diatomic rBeBe 2.460 2.011 -0.449
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.091 -0.449
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.531 0.440
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.092 -0.430
CH3CH2SH ethanethiol rCH 1.089 1.518 0.429
CH3CH2SH ethanethiol rCH 1.089 1.517 0.428
CH3CH2SH ethanethiol rCH 1.092 1.518 0.426
C4H6O2 2,3-Butanedione rCH 1.114 1.539 0.425
CH3CH2SH ethanethiol rCH 1.092 1.517 0.425
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.514 0.422
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.524 0.411
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.521 0.408
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.092 -0.404
NH3NH3 Ammonia Dimer rCC 1.394 1.004 -0.390
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.493 0.382
NH3NH3 Ammonia Dimer rCC 1.394 1.015 -0.379
NH3NH3 Ammonia Dimer rCC 1.394 1.015 -0.379
NH3NH3 Ammonia Dimer rCC 1.394 1.015 -0.379
NH3NH3 Ammonia Dimer rCC 1.389 1.010 -0.379
NH3NH3 Ammonia Dimer rCC 1.389 1.017 -0.372
NH3NH3 Ammonia Dimer rCC 1.389 1.017 -0.372
NH3NH3 Ammonia Dimer rCC 1.389 1.017 -0.372
Al2 Aluminum diatomic rAlAl 2.701 3.028 0.327
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.399 0.312
C3H3NO Oxazole rCH 1.075 1.382 0.307
CH3CH2SH ethanethiol rCS 1.820 1.517 -0.303
CH3CH2SH ethanethiol rCS 1.820 1.518 -0.302
C4H8O2 1,3-Dioxane rCH 1.095 1.395 0.300
C4H8O2 Ethyl acetate rCO 1.203 1.502 0.299
CH3CH2SH ethanethiol rCC 1.528 1.826 0.298
CH3CH2SH ethanethiol rCC 1.528 1.823 0.295
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.512 0.287
ONNO NO dimer rNN 2.236 1.953 -0.283
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.514 -0.282
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.515 -0.281
Ar2 Argon dimer rArAr 3.758 4.032 0.274
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.271 0.231
Al2 Aluminum diatomic rAlAl 2.701 2.479 -0.222
Al2 Aluminum diatomic rAlAl 2.701 2.479 -0.222
Mg2 Magnesium diatomic rMgMg 3.891 3.679 -0.212
Mg2 Magnesium diatomic rMgMg 3.891 3.679 -0.212
Si2 Silicon diatomic rSiSi 2.246 2.049 -0.197
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.078 -0.162
CH3CH2O Ethoxy radical rCC 1.521 1.360 -0.161
He2+ helium dimer cation rHeHe 1.081 1.219 0.138
ClF3 Chlorine trifluoride rFCl 1.597 1.734 0.137
ClF3 Chlorine trifluoride rFCl 1.597 1.734 0.137
B2 Boron diatomic rBB 1.590 1.467 -0.123
B2 Boron diatomic rBB 1.590 1.467 -0.123
CaCl calcium monochloride rClCa 2.437 2.553 0.117
CaH Calcium monohydride rHCa 2.003 2.117 0.114
CaH Calcium monohydride rHCa 2.003 2.115 0.112
C5H8O Cyclopentanone rCH 1.095 1.206 0.111
AlN Aluminum nitride rNAl 1.786 1.677 -0.109
C3H3NO Oxazole rCN 1.395 1.287 -0.108
C12H8 biphenylene rCC 1.524 1.416 -0.108
Ne2 Neon dimer rNeNe 3.100 2.994 -0.106
FO2 Dioxygen monofluoride rFO 1.649 1.547 -0.102
SiP Silicon monophosphide rSiP 2.078 1.977 -0.101
LiK Lithium Potassium rLiK 3.270 3.368 0.098
Be2 Beryllium diatomic rBeBe 2.460 2.554 0.094
CuO Copper Monoxide rCuO 1.724 1.632 -0.093
CO Carbon monoxide rCO 1.128 1.208 0.080
CuF Copper monofluoride rCuF 1.745 1.666 -0.079
NaK Sodium Potassium rNaK 3.589 3.513 -0.076
CHCCH2CH3 1-Butyne rCC 1.457 1.529 0.072
BC boron monocarbide rBC 1.491 1.420 -0.071
GaCl3 Gallium trichloride rClGa 2.180 2.112 -0.068
Li2 Lithium diatomic rLiLi 2.673 2.741 0.068
Li2 Lithium diatomic rLiLi 2.673 2.741 0.068
B2 Boron diatomic rBB 1.590 1.522 -0.068
B2 Boron diatomic rBB 1.590 1.522 -0.068
C12H8 biphenylene rCC 1.432 1.500 0.068
C2 Carbon diatomic rCC 1.243 1.310 0.067
C2 Carbon diatomic rCC 1.243 1.310 0.067
K2 Potassium dimer rKK 3.905 3.970 0.065
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.516 -0.064
CaF Calcium monofluoride rFCa 1.967 2.030 0.063
CH3CHNOH Acetaldoxime rCC 1.550 1.488 -0.062
N2O3 Dinitrogen trioxide rNN 1.864 1.805 -0.059
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.343 -0.057
BN boron nitride rBN 1.325 1.268 -0.057
C5H10 2-Pentene, (E)- rCC 1.576 1.520 -0.056
BHCl2 Borane, dichloro- rBH 1.130 1.185 0.055
BN boron nitride rBN 1.325 1.270 -0.055
B2 Boron diatomic rBB 1.590 1.644 0.054
B2 Boron diatomic rBB 1.590 1.643 0.053
FNO Nitrosyl fluoride rNF 1.512 1.459 -0.053
CuCl Copper monochloride rCuCl 2.051 1.999 -0.052
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560 1.509 -0.051
KCl Potassium Chloride rKCl 2.667 2.717 0.051
96 molecules.