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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/aug-cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
H2SO4 Sulfuric acid rOH 0.970 2.842 1.872
C4H10O Ethanol, 1,1-dimethyl- rCH 1.117 2.421 1.304
H2ONH3 Water Ammonia Dimer rNH 2.983 1.958 -1.025
VO Vanadium monoxide rVO 1.589 0.724 -0.865
CH3CH2SH ethanethiol rCH 1.095 1.822 0.727
CH3CH2SH ethanethiol rCH 1.095 1.821 0.726
C4H10O Ethanol, 1,1-dimethyl- rCO 1.446 2.161 0.715
C3H6O 2-Propen-1-ol rOH 0.960 1.491 0.531
Be2 Beryllium diatomic rBeBe 2.460 2.021 -0.439
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.530 0.439
Be2 Beryllium diatomic rBeBe 2.460 2.021 -0.439
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.089 -0.433
CH3CH2SH ethanethiol rCH 1.089 1.519 0.430
CH3CH2SH ethanethiol rCH 1.089 1.518 0.429
CH3CH2SH ethanethiol rCH 1.092 1.519 0.427
CH3CH2SH ethanethiol rCH 1.092 1.518 0.426
Al2 Aluminum diatomic rAlAl 2.701 2.275 -0.426
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.514 0.422
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.513 0.421
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.525 0.412
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.089 -0.407
AsH3 Arsine rHAs 1.511 1.916 0.405
NH3NH3 Ammonia Dimer rCC 1.394 1.002 -0.392
NH3NH3 Ammonia Dimer rCC 1.394 1.005 -0.389
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.494 0.383
NH3NH3 Ammonia Dimer rCC 1.394 1.012 -0.382
NH3NH3 Ammonia Dimer rCC 1.394 1.012 -0.382
NH3NH3 Ammonia Dimer rCC 1.394 1.012 -0.382
NH3NH3 Ammonia Dimer rCC 1.389 1.008 -0.381
NH3NH3 Ammonia Dimer rCC 1.389 1.009 -0.380
NH3NH3 Ammonia Dimer rCC 1.389 1.014 -0.375
NH3NH3 Ammonia Dimer rCC 1.389 1.016 -0.373
NH3NH3 Ammonia Dimer rCC 1.389 1.016 -0.373
CH3CF3 Ethane, 1,1,1-trifluoro- rCF 1.340 1.664 0.324
Be2 Beryllium diatomic rBeBe 2.460 2.780 0.320
C4H8O2 1,3-Dioxane rCH 1.095 1.405 0.310
CH3CHF2 Ethane, 1,1-difluoro- rCF 1.364 1.673 0.309
CH3CH2SH ethanethiol rCS 1.820 1.518 -0.302
CH3CH2SH ethanethiol rCS 1.820 1.519 -0.301
C4H8O2 Ethyl acetate rCO 1.203 1.502 0.299
C4H8O2 Ethyl acetate rCO 1.203 1.501 0.298
CH3CH2SH ethanethiol rCC 1.528 1.822 0.294
CH3CH2SH ethanethiol rCC 1.528 1.821 0.293
Al2 Aluminum diatomic rAlAl 2.701 2.991 0.290
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.512 -0.284
Mg2 Magnesium diatomic rMgMg 3.891 4.138 0.248
Mg2 Magnesium diatomic rMgMg 3.891 4.138 0.248
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.275 0.235
Al2 Aluminum diatomic rAlAl 2.701 2.474 -0.227
B2 Boron diatomic rBB 1.590 1.381 -0.209
C2H6O2S Dimethyl sulfone rCS 1.777 1.570 -0.207
C2H6O2S Dimethyl sulfone rSO 1.431 1.627 0.196
Si2 Silicon diatomic rSiSi 2.246 2.078 -0.168
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.087 -0.153
ArH+ Argon hydride cation rHAr 1.292 1.441 0.149
ClF3 Chlorine trifluoride rFCl 1.597 1.745 0.149
ClF3 Chlorine trifluoride rFCl 1.597 1.745 0.149
AlN Aluminum nitride rNAl 1.786 1.642 -0.144
CH3CH2O Ethoxy radical rCC 1.521 1.380 -0.141
PF3 Phosphorus trifluoride rFP 1.561 1.676 0.115
BC boron monocarbide rBC 1.491 1.385 -0.106
NF3 Nitrogen trifluoride rNF 1.365 1.467 0.102
NaLi lithium sodium rLiNa 2.889 2.987 0.098
Na2 Sodium diatomic rNaNa 3.079 3.177 0.098
CF3CN Acetonitrile, trifluoro- rCF 1.328 1.420 0.091
NaLi lithium sodium rLiNa 2.889 2.975 0.086
C3H4O Cyclopropanone rCO 1.191 1.274 0.083
CHCl3 Chloroform rCCl 1.762 1.681 -0.081
SiP Silicon monophosphide rSiP 2.078 1.997 -0.080
Li2 Lithium diatomic rLiLi 2.673 2.750 0.077
Li2 Lithium diatomic rLiLi 2.673 2.750 0.077
NS Mononitrogen monosulfide rNS 1.497 1.421 -0.076
Si2 Silicon diatomic rSiSi 2.246 2.170 -0.076
C2 Carbon diatomic rCC 1.243 1.317 0.074
C2 Carbon diatomic rCC 1.243 1.317 0.074
CF3CN Acetonitrile, trifluoro- rCN 1.154 1.228 0.074
C3H4O Cyclopropanone rCH 1.086 1.013 -0.073
CF3CN Acetonitrile, trifluoro- rCC 1.492 1.419 -0.073
NaF sodium fluoride rNaF 1.926 1.999 0.073
NaF sodium fluoride rNaF 1.926 1.999 0.073
GaCl3 Gallium trichloride rClGa 2.180 2.108 -0.072
ClFO3 Perchloryl fluoride rFCl 1.598 1.670 0.072
CHCCH2CH3 1-Butyne rCC 1.457 1.529 0.072
PS phosphorus sulfide rPS 1.900 1.829 -0.071
PS phosphorus sulfide rPS 1.900 1.829 -0.071
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.510 -0.070
PCl3 Phosphorus trichloride rPCl 2.043 1.973 -0.070
B2 Boron diatomic rBB 1.590 1.521 -0.069
B2 Boron diatomic rBB 1.590 1.521 -0.069
FNO Nitrosyl fluoride rNF 1.512 1.445 -0.067
Ne2 Neon dimer rNeNe 3.100 3.164 0.064
ScF Scandium monofluoride rFSc 1.788 1.852 0.064
CH3CHNOH Acetaldoxime rCC 1.550 1.490 -0.060
CH3CHNOH Acetaldoxime rCC 1.550 1.491 -0.059
ClNO2 Nitryl chloride rNCl 1.840 1.897 0.057
HCF Fluoromethylene rCH 1.138 1.082 -0.056
BeCl2 Beryllium chloride rBeCl 1.750 1.806 0.056
C4H10O Ethoxy ethane rCO 1.411 1.466 0.055
C3H5 Allyl radical rCC 1.428 1.373 -0.055
C3H5 Allyl radical rCC 1.428 1.373 -0.055
C4H6 Methylenecyclopropane rCH 1.088 1.035 -0.053
CH3CF3 Ethane, 1,1,1-trifluoro- rCH 1.081 1.029 -0.052
C2H6O2S Dimethyl sulfone rCH 1.091 1.039 -0.052
NaCl Sodium Chloride rNaCl 2.361 2.413 0.052
NaCl Sodium Chloride rNaCl 2.361 2.413 0.052
C4H6 Methylenecyclopropane rCH 1.090 1.039 -0.051
NaBr Sodium Bromide rNaBr 2.502 2.553 0.051
107 molecules.