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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/aug-cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Mg2 Magnesium diatomic rMgMg 3.891 2.959 -0.932
VO Vanadium monoxide rVO 1.589 0.722 -0.868
CH3CH2SH ethanethiol rCH 1.095 1.814 0.719
CH3CH2SH ethanethiol rCH 1.095 1.812 0.717
Ne2 Neon dimer rNeNe 3.100 2.524 -0.576
Be2 Beryllium diatomic rBeBe 2.460 2.004 -0.456
Be2 Beryllium diatomic rBeBe 2.460 2.004 -0.456
Be2 Beryllium diatomic rBeBe 2.460 2.004 -0.456
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.087 -0.435
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.522 0.431
CH3CH2SH ethanethiol rCH 1.089 1.511 0.422
CH3CH2SH ethanethiol rCH 1.089 1.511 0.422
CH3CH2SH ethanethiol rCH 1.092 1.511 0.419
CH3CH2SH ethanethiol rCH 1.092 1.511 0.419
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.507 0.415
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.505 0.413
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.086 -0.410
NH3NH3 Ammonia Dimer rCC 1.394 1.000 -0.394
NH3NH3 Ammonia Dimer rCC 1.389 1.005 -0.384
NH3NH3 Ammonia Dimer rCC 1.394 1.010 -0.384
NH3NH3 Ammonia Dimer rCC 1.389 1.012 -0.377
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.486 0.375
Al2 Aluminum diatomic rAlAl 2.701 2.371 -0.330
CH3CHF2 Ethane, 1,1-difluoro- rCF 1.364 1.674 0.310
CH3CH2SH ethanethiol rCS 1.820 1.511 -0.309
CH3CH2SH ethanethiol rCS 1.820 1.511 -0.309
C3H3NO Oxazole rCH 1.075 1.381 0.306
C4H8O2 Ethyl acetate rCO 1.203 1.494 0.291
Al2 Aluminum diatomic rAlAl 2.701 2.987 0.286
CH3CH2SH ethanethiol rCC 1.528 1.814 0.286
CH3CH2SH ethanethiol rCC 1.528 1.812 0.284
Al2 Aluminum diatomic rAlAl 2.701 2.958 0.257
Al2 Aluminum diatomic rAlAl 2.701 2.462 -0.239
ONNO NO dimer rNN 2.236 2.012 -0.224
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.261 0.221
B2 Boron diatomic rBB 1.590 1.375 -0.215
Si2 Silicon diatomic rSiSi 2.246 2.062 -0.184
Si2 Silicon diatomic rSiSi 2.246 2.064 -0.182
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.078 -0.162
CH3CH2O Ethoxy radical rCC 1.521 1.368 -0.153
AlN Aluminum nitride rNAl 1.786 1.634 -0.152
CH3CH2O Ethoxy radical rCC 1.521 1.374 -0.147
ClF3 Chlorine trifluoride rFCl 1.597 1.741 0.144
ClF3 Chlorine trifluoride rFCl 1.597 1.741 0.144
C5H8O Cyclopentanone rCH 1.095 1.210 0.115
PF3 Phosphorus trifluoride rFP 1.561 1.674 0.113
ZnS Zinc sulfide rSZn 2.046 2.156 0.110
C3H3NO Oxazole rCN 1.395 1.293 -0.103
NF3 Nitrogen trifluoride rNF 1.365 1.466 0.101
ClOOCl Dichlorine dioxide rOO 1.426 1.334 -0.092
SiP Silicon monophosphide rSiP 2.078 1.987 -0.090
SiP Silicon monophosphide rSiP 2.078 1.989 -0.088
GaCl3 Gallium trichloride rClGa 2.180 2.097 -0.084
C3H4O Cyclopropanone rCO 1.191 1.273 0.082
CHCl3 Chloroform rCCl 1.762 1.680 -0.082
NS Mononitrogen monosulfide rNS 1.497 1.416 -0.081
B2 Boron diatomic rBB 1.590 1.509 -0.081
B2 Boron diatomic rBB 1.590 1.512 -0.078
B2 Boron diatomic rBB 1.590 1.512 -0.078
Ar2 Argon dimer rArAr 3.758 3.682 -0.076
C3H4O Cyclopropanone rCH 1.086 1.012 -0.074
PCl3 Phosphorus trichloride rPCl 2.043 1.971 -0.072
FNO Nitrosyl fluoride rNF 1.512 1.441 -0.071
ClOOCl Dichlorine dioxide rOCl 1.704 1.773 0.069
ONNO NO dimer rNN 2.236 2.168 -0.068
CH3CHNOH Acetaldoxime rCC 1.550 1.483 -0.067
C2 Carbon diatomic rCC 1.243 1.310 0.067
C2 Carbon diatomic rCC 1.243 1.310 0.067
CHCCH2CH3 1-Butyne rCC 1.457 1.523 0.066
CH3CHNOH Acetaldoxime rCC 1.550 1.484 -0.066
C2 Carbon diatomic rCC 1.243 1.306 0.063
GaO Gallium monoxide rOGa 1.743 1.680 -0.063
C3H5 Allyl radical rCC 1.428 1.368 -0.060
C3H5 Allyl radical rCC 1.428 1.368 -0.060
ScH Scandium monohydride rHSc 1.775 1.716 -0.060
BH Boron monohydride rBH 1.232 1.175 -0.057
O2- oxygen diatomic anion rOO 1.350 1.295 -0.055
C4H6 Methylenecyclopropane rCH 1.088 1.034 -0.054
Ne2+ Neon dimer cation rNeNe 1.765 1.711 -0.054
C4H6 Methylenecyclopropane rCH 1.090 1.038 -0.052
ClNO2 Nitryl chloride rNCl 1.840 1.891 0.051
81 molecules.