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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 MP2=FULL/6-311G**

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
VO Vanadium monoxide rVO 1.589 0.727 -0.863
CH3CH2SH ethanethiol rCH 1.095 1.816 0.721
Ar2 Argon dimer rArAr 3.758 4.337 0.579
C3H6O 2-Propen-1-ol rOH 0.960 1.495 0.535
Be2 Beryllium diatomic rBeBe 2.460 2.917 0.457
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.090 -0.450
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.533 0.442
Be2 Beryllium diatomic rBeBe 2.460 2.023 -0.437
Be2 Beryllium diatomic rBeBe 2.460 2.024 -0.436
CH3CH2SH ethanethiol rCH 1.089 1.521 0.432
CH3CH2SH ethanethiol rCH 1.092 1.521 0.429
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.093 -0.429
C4H6O2 2,3-Butanedione rCH 1.114 1.541 0.427
Mg2 Magnesium diatomic rMgMg 3.891 4.317 0.427
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.517 0.425
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.527 0.414
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.525 0.412
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.092 -0.404
NH3NH3 Ammonia Dimer rCC 1.394 1.002 -0.392
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.498 0.387
NH3NH3 Ammonia Dimer rCC 1.389 1.007 -0.382
NH3NH3 Ammonia Dimer rCC 1.394 1.013 -0.381
NH3NH3 Ammonia Dimer rCC 1.389 1.015 -0.374
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.407 0.320
C3H3NO Oxazole rCH 1.075 1.387 0.312
C4H8O2 1,3-Dioxane rCH 1.095 1.402 0.307
C4H8O2 Ethyl acetate rCO 1.203 1.506 0.303
CH3CH2SH ethanethiol rCS 1.820 1.521 -0.299
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.519 0.294
Al2 Aluminum diatomic rAlAl 2.701 2.991 0.290
CH3CH2SH ethanethiol rCC 1.528 1.816 0.288
Ne2 Neon dimer rNeNe 3.100 2.818 -0.282
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.516 -0.280
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.518 -0.278
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.252 0.212
B2 Boron diatomic rBB 1.590 1.385 -0.205
ClF3 Chlorine trifluoride rFCl 1.597 1.788 0.191
ClF3 Chlorine trifluoride rFCl 1.597 1.788 0.191
Si2 Silicon diatomic rSiSi 2.246 2.064 -0.182
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.068 -0.172
AlN Aluminum nitride rNAl 1.786 1.635 -0.152
FO Oxygen monofluoride rFO 1.354 1.498 0.144
CH3CH2O Ethoxy radical rCC 1.521 1.379 -0.142
C5H8O Cyclopentanone rCH 1.095 1.211 0.116
BC boron monocarbide rBC 1.491 1.385 -0.107
C12H8 biphenylene rCC 1.524 1.423 -0.101
C3H3NO Oxazole rCN 1.395 1.299 -0.096
BrNO Nitrosyl bromide rNBr 2.140 2.233 0.093
ClF3 Chlorine trifluoride rFCl 1.697 1.788 0.091
ClF3 Chlorine trifluoride rFCl 1.697 1.788 0.091
SiP Silicon monophosphide rSiP 2.078 1.987 -0.091
SiP Silicon monophosphide rSiP 2.078 1.988 -0.090
ZnS Zinc sulfide rSZn 2.046 2.134 0.087
NaK Sodium Potassium rNaK 3.589 3.503 -0.086
Si2 Silicon diatomic rSiSi 2.246 2.163 -0.083
PS phosphorus sulfide rPS 1.900 1.817 -0.083
C2 Carbon diatomic rCC 1.243 1.323 0.080
C2 Carbon diatomic rCC 1.243 1.323 0.080
C12H8 biphenylene rCC 1.432 1.508 0.076
CHCCH2CH3 1-Butyne rCC 1.457 1.533 0.076
GaCl3 Gallium trichloride rClGa 2.180 2.107 -0.074
F2+ flourine diatomic cation rFF 1.322 1.395 0.073
SeO Selenium monoxide rSeO 1.639 1.711 0.072
LiK Lithium Potassium rLiK 3.270 3.337 0.067
ScH Scandium monohydride rHSc 1.775 1.710 -0.066
SOCl2 thionyl chloride rSCl 2.076 2.141 0.065
Li2 Lithium diatomic rLiLi 2.673 2.737 0.064
B2 Boron diatomic rBB 1.590 1.526 -0.064
B2 Boron diatomic rBB 1.590 1.526 -0.064
BrF5 bromine pentafluoride rFBr 1.689 1.751 0.062
CuH Copper monohydride rHCu 1.463 1.402 -0.060
CuH Copper monohydride rHCu 1.463 1.402 -0.060
Se2 Selenium diatomic rSeSe 2.166 2.225 0.059
SO Sulfur monoxide rSO 1.481 1.539 0.058
SO Sulfur monoxide rSO 1.481 1.539 0.058
LiCl- lithium chloride anion rLiCl 2.180 2.123 -0.057
CH3CHNOH Acetaldoxime rCC 1.550 1.496 -0.054
NaLi lithium sodium rLiNa 2.889 2.941 0.052
CuO Copper Monoxide rCuO 1.724 1.672 -0.052
ClF3 Chlorine trifluoride rFCl 1.697 1.749 0.052
ClF3 Chlorine trifluoride rFCl 1.697 1.749 0.052
As2 Arsenic diatomic rAsAs 2.103 2.154 0.051
C3H5 Allyl radical rCC 1.428 1.378 -0.050
C3H5 Allyl radical rCC 1.428 1.378 -0.050
84 molecules.