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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/TZVP

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.316 -107.184
Mg2 Magnesium diatomic rMgMg 3.891 6.038 2.148
H2SO4 Sulfuric acid rOH 0.970 2.801 1.831
CH3CH2SH ethanethiol rCH 1.095 1.828 0.733
C3H6O 2-Propen-1-ol rOH 0.960 1.490 0.530
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.086 -0.454
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.529 0.438
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.090 -0.432
CH3CH2SH ethanethiol rCH 1.089 1.517 0.428
Be2 Beryllium diatomic rBeBe 2.460 2.034 -0.426
CH3CH2SH ethanethiol rCH 1.092 1.517 0.425
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.513 0.421
Ar2 Argon dimer rArAr 3.758 4.172 0.414
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.088 -0.408
GaP Gallium monophosphide rPGa 2.450 2.053 -0.397
GaP Gallium monophosphide rPGa 2.450 2.053 -0.397
GaP Gallium monophosphide rPGa 2.450 2.053 -0.397
GaP Gallium monophosphide rPGa 2.450 2.053 -0.397
NH3NH3 Ammonia Dimer rCC 1.394 1.002 -0.392
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.494 0.383
NH3NH3 Ammonia Dimer rCC 1.394 1.011 -0.383
NH3NH3 Ammonia Dimer rCC 1.389 1.007 -0.382
NH3NH3 Ammonia Dimer rCC 1.389 1.013 -0.376
AlP Aluminum monophosphide rAlP 2.400 2.059 -0.341
AlP Aluminum monophosphide rAlP 2.400 2.059 -0.341
AlP Aluminum monophosphide rAlP 2.400 2.059 -0.341
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.411 0.324
C3H3NO Oxazole rCH 1.075 1.387 0.312
CH3CH2SH ethanethiol rCS 1.820 1.517 -0.303
CH3CH2SH ethanethiol rCC 1.528 1.828 0.300
C4H8O2 Ethyl acetate rCO 1.203 1.502 0.299
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.514 0.289
K2 Potassium dimer rKK 3.905 4.146 0.241
GaP Gallium monophosphide rPGa 2.450 2.219 -0.231
GaP Gallium monophosphide rPGa 2.450 2.219 -0.231
GaP Gallium monophosphide rPGa 2.450 2.219 -0.231
GaP Gallium monophosphide rPGa 2.450 2.219 -0.231
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.267 0.227
AlP Aluminum monophosphide rAlP 2.260 2.059 -0.201
AlP Aluminum monophosphide rAlP 2.260 2.059 -0.201
AlP Aluminum monophosphide rAlP 2.260 2.059 -0.201
GaP Gallium monophosphide rPGa 2.250 2.053 -0.197
GaP Gallium monophosphide rPGa 2.250 2.053 -0.197
GaP Gallium monophosphide rPGa 2.250 2.053 -0.197
GaP Gallium monophosphide rPGa 2.250 2.053 -0.197
LiK Lithium Potassium rLiK 3.270 3.461 0.191
AlP Aluminum monophosphide rAlP 2.400 2.209 -0.191
AlP Aluminum monophosphide rAlP 2.400 2.209 -0.191
AlP Aluminum monophosphide rAlP 2.400 2.209 -0.191
GaP Gallium monophosphide rPGa 2.240 2.053 -0.187
GaP Gallium monophosphide rPGa 2.240 2.053 -0.187
GaP Gallium monophosphide rPGa 2.240 2.053 -0.187
GaP Gallium monophosphide rPGa 2.240 2.053 -0.187
ClF3 Chlorine trifluoride rFCl 1.597 1.783 0.187
ClF3 Chlorine trifluoride rFCl 1.597 1.783 0.187
AlP Aluminum monophosphide rAlP 2.220 2.059 -0.161
AlP Aluminum monophosphide rAlP 2.220 2.059 -0.161
AlP Aluminum monophosphide rAlP 2.220 2.059 -0.161
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.083 -0.157
CaH Calcium monohydride rHCa 2.003 2.155 0.153
Fe(CO)5 Iron pentacarbonyl rCFe 1.824 1.694 -0.130
Na2 Sodium diatomic rNaNa 3.079 3.204 0.125
C5H8O Cyclopentanone rCH 1.095 1.214 0.119
GaP Gallium monophosphide rPGa 2.110 2.219 0.109
GaP Gallium monophosphide rPGa 2.110 2.219 0.109
GaP Gallium monophosphide rPGa 2.110 2.219 0.109
GaP Gallium monophosphide rPGa 2.110 2.219 0.109
C12H8 biphenylene rCC 1.524 1.418 -0.106
C12H8 biphenylene rCC 1.524 1.418 -0.106
C3H3NO Oxazole rCN 1.395 1.296 -0.099
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.699 0.096
ClF3 Chlorine trifluoride rFCl 1.697 1.783 0.087
ClF3 Chlorine trifluoride rFCl 1.697 1.783 0.087
NaK Sodium Potassium rNaK 3.589 3.673 0.084
VO Vanadium monoxide rVO 1.589 1.507 -0.082
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.791 0.078
Li2 Lithium diatomic rLiLi 2.673 2.749 0.076
C12H8 biphenylene rCC 1.432 1.505 0.073
C12H8 biphenylene rCC 1.432 1.505 0.073
CHCCH2CH3 1-Butyne rCC 1.457 1.529 0.072
C2 Carbon diatomic rCC 1.243 1.314 0.071
B2 Boron diatomic rBB 1.590 1.519 -0.071
FNO2 Nitryl fluoride rNF 1.467 1.537 0.070
GaCl3 Gallium trichloride rClGa 2.180 2.113 -0.067
HClO4 perchloric acid rOCl 1.641 1.704 0.063
SiP Silicon monophosphide rSiP 2.078 2.137 0.059
CH3CHNOH Acetaldoxime rCC 1.550 1.491 -0.059
SO2F2 Sulfuryl fluoride rFS 1.530 1.588 0.058
BeCl2 Beryllium chloride rBeCl 1.750 1.808 0.058
GaP Gallium monophosphide rPGa 2.110 2.053 -0.057
GaP Gallium monophosphide rPGa 2.110 2.053 -0.057
GaP Gallium monophosphide rPGa 2.110 2.053 -0.057
GaP Gallium monophosphide rPGa 2.110 2.053 -0.057
ClF3 Chlorine trifluoride rFCl 1.697 1.752 0.056
ClF3 Chlorine trifluoride rFCl 1.697 1.752 0.056
C3H5 Allyl radical rCC 1.428 1.373 -0.055
C3H5 Allyl radical rCC 1.428 1.373 -0.055
Be2 Beryllium diatomic rBeBe 2.460 2.514 0.054
AsN Arsenic mononitride rNAs 1.618 1.672 0.053
F2SO Thionyl Fluoride rFS 1.585 1.639 0.053
SO2 Sulfur dioxide rSO 1.432 1.484 0.052
AlP Aluminum monophosphide rAlP 2.260 2.209 -0.051
AlP Aluminum monophosphide rAlP 2.260 2.209 -0.051
AlP Aluminum monophosphide rAlP 2.260 2.209 -0.051
H2SO4 Sulfuric acid rSO 1.574 1.625 0.051
O2 Oxygen diatomic rOO 1.208 1.258 0.050
106 molecules.