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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
H2ONH3 Water Ammonia Dimer rNH 2.983 1.957 -1.026
VO Vanadium monoxide rVO 1.589 0.755 -0.835
CH3CH2SH ethanethiol rCH 1.095 1.829 0.734
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 2.011 -0.449
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.091 -0.449
Be2 Beryllium diatomic rBeBe 2.460 2.011 -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 1.520 0.407
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 1.014 -0.380
NH3NH3 Ammonia Dimer rCC 1.394 1.014 -0.380
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 1.016 -0.373
NH3NH3 Ammonia Dimer rCC 1.389 1.016 -0.373
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
CH3CH2SH ethanethiol rCC 1.528 1.829 0.301
C4H8O2 1,3-Dioxane rCH 1.095 1.396 0.301
C4H8O2 Ethyl acetate rCO 1.203 1.502 0.299
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
Mg2 Magnesium diatomic rMgMg 3.891 3.667 -0.224
Mg2 Magnesium diatomic rMgMg 3.891 3.667 -0.224
Al2 Aluminum diatomic rAlAl 2.701 2.480 -0.221
Al2 Aluminum diatomic rAlAl 2.701 2.480 -0.221
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
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 1.469 -0.121
B2 Boron diatomic rBB 1.590 1.469 -0.121
CaCl calcium monochloride rClCa 2.437 2.553 0.117
CaH Calcium monohydride rHCa 2.003 2.115 0.113
C5H8O Cyclopentanone rCH 1.095 1.206 0.111
CaH Calcium monohydride rHCa 2.003 2.113 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
SiP Silicon monophosphide rSiP 2.078 1.977 -0.101
LiK Lithium Potassium rLiK 3.270 3.368 0.098
FO2 Dioxygen monofluoride rFO 1.649 1.554 -0.095
CuO Copper Monoxide rCuO 1.724 1.629 -0.095
Be2 Beryllium diatomic rBeBe 2.460 2.554 0.094
CO Carbon monoxide rCO 1.128 1.208 0.080
CuF Copper monofluoride rCuF 1.745 1.665 -0.080
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
Li2 Lithium diatomic rLiLi 2.673 2.742 0.069
GaCl3 Gallium trichloride rClGa 2.180 2.112 -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
He2+ helium dimer cation rHeHe 1.081 1.146 0.065
K2 Potassium dimer rKK 3.905 3.970 0.065
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.515 -0.065
CaF Calcium monofluoride rFCa 1.967 2.030 0.063
CH3CHNOH Acetaldoxime rCC 1.550 1.488 -0.062
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.343 -0.057
BN boron nitride rBN 1.325 1.268 -0.057
ClFO3 Perchloryl fluoride rFCl 1.598 1.654 0.056
C5H10 2-Pentene, (E)- rCC 1.576 1.520 -0.056
BN boron nitride rBN 1.325 1.270 -0.055
BHCl2 Borane, dichloro- rBH 1.130 1.184 0.054
B2 Boron diatomic rBB 1.590 1.644 0.054
B2 Boron diatomic rBB 1.590 1.643 0.053
CuCl Copper monochloride rCuCl 2.051 1.998 -0.053
94 molecules.