return to home page Computational Chemistry Comparison and Benchmark DataBase Release 18 (October 2016) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Geometry > Bad Calculations > Bad Calculated Bond Lengths OR Resources > Bad Calculations > Geometry > Bad Calculated Bond Lengths

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 QCISD/6-31G(2df,p)

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
CH3CH2SH ethanethiol rCH 1.095 1.828 0.733
CH3CH2SH ethanethiol rCH 1.095 1.826 0.731
Mg2 Magnesium diatomic rMgMg 3.891 4.547 0.657
Ne2 Neon dimer rNeNe 3.100 2.534 -0.566
C3H6O 2-Propen-1-ol rOH 0.960 1.500 0.540
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.090 -0.450
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.535 0.444
CH3CH2SH ethanethiol rCH 1.089 1.527 0.438
CH3CH2SH ethanethiol rCH 1.089 1.526 0.437
Be2 Beryllium diatomic rBeBe 2.460 2.024 -0.436
CH3CH2SH ethanethiol rCH 1.092 1.527 0.435
CH3CH2SH ethanethiol rCH 1.092 1.526 0.434
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.092 -0.430
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.522 0.430
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.521 0.429
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.091 -0.405
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.502 0.391
NH3NH3 Ammonia Dimer rCC 1.394 1.014 -0.380
NH3NH3 Ammonia Dimer rCC 1.394 1.014 -0.380
NH3NH3 Ammonia Dimer rCC 1.389 1.016 -0.373
NH3NH3 Ammonia Dimer rCC 1.389 1.017 -0.372
GaP Gallium monophosphide rPGa 2.450 2.122 -0.328
GaP Gallium monophosphide rPGa 2.450 2.122 -0.328
GaP Gallium monophosphide rPGa 2.450 2.122 -0.328
GaP Gallium monophosphide rPGa 2.450 2.122 -0.328
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.407 0.320
C3H3NO Oxazole rCH 1.075 1.394 0.318
CH3CHF2 Ethane, 1,1-difluoro- rCF 1.364 1.672 0.308
C4H8O2 Ethyl acetate rCO 1.203 1.508 0.305
CH3CH2SH ethanethiol rCC 1.528 1.828 0.300
CH3CH2SH ethanethiol rCC 1.528 1.826 0.298
CH3CH2SH ethanethiol rCS 1.820 1.526 -0.294
CH3CH2SH ethanethiol rCS 1.820 1.527 -0.293
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.517 0.292
AlP Aluminum monophosphide rAlP 2.400 2.110 -0.290
AlP Aluminum monophosphide rAlP 2.400 2.110 -0.290
AlP Aluminum monophosphide rAlP 2.400 2.110 -0.290
Al2 Aluminum diatomic rAlAl 2.701 2.974 0.272
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.274 0.234
Be2 Beryllium diatomic rBeBe 2.460 2.683 0.223
GaP Gallium monophosphide rPGa 2.450 2.251 -0.199
GaP Gallium monophosphide rPGa 2.450 2.251 -0.199
GaP Gallium monophosphide rPGa 2.450 2.251 -0.199
GaP Gallium monophosphide rPGa 2.450 2.251 -0.199
Ar2 Argon dimer rArAr 3.758 3.956 0.198
AlP Aluminum monophosphide rAlP 2.400 2.236 -0.164
AlP Aluminum monophosphide rAlP 2.400 2.236 -0.164
AlP Aluminum monophosphide rAlP 2.400 2.236 -0.164
Si2 Silicon diatomic rSiSi 2.246 2.086 -0.160
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.081 -0.159
AlP Aluminum monophosphide rAlP 2.260 2.110 -0.150
AlP Aluminum monophosphide rAlP 2.260 2.110 -0.150
AlP Aluminum monophosphide rAlP 2.260 2.110 -0.150
CH3CH2O Ethoxy radical rCC 1.521 1.378 -0.143
GaP Gallium monophosphide rPGa 2.110 2.251 0.141
GaP Gallium monophosphide rPGa 2.110 2.251 0.141
GaP Gallium monophosphide rPGa 2.110 2.251 0.141
GaP Gallium monophosphide rPGa 2.110 2.251 0.141
NaK Sodium Potassium rNaK 3.589 3.451 -0.138
K2 Potassium dimer rKK 3.905 4.043 0.138
N2O3 Dinitrogen trioxide rNN 1.864 1.734 -0.130
ClF3 Chlorine trifluoride rFCl 1.597 1.727 0.130
ClF3 Chlorine trifluoride rFCl 1.597 1.727 0.130
GaP Gallium monophosphide rPGa 2.250 2.122 -0.128
GaP Gallium monophosphide rPGa 2.250 2.122 -0.128
GaP Gallium monophosphide rPGa 2.250 2.122 -0.128
GaP Gallium monophosphide rPGa 2.250 2.122 -0.128
GaP Gallium monophosphide rPGa 2.240 2.122 -0.118
GaP Gallium monophosphide rPGa 2.240 2.122 -0.118
GaP Gallium monophosphide rPGa 2.240 2.122 -0.118
GaP Gallium monophosphide rPGa 2.240 2.122 -0.118
PF3 Phosphorus trifluoride rFP 1.561 1.672 0.111
C5H8O Cyclopentanone rCH 1.095 1.206 0.111
AlP Aluminum monophosphide rAlP 2.220 2.110 -0.110
AlP Aluminum monophosphide rAlP 2.220 2.110 -0.110
AlP Aluminum monophosphide rAlP 2.220 2.110 -0.110
C3H3NO Oxazole rCN 1.395 1.290 -0.105
C12H8 biphenylene rCC 1.524 1.425 -0.099
C12H8 biphenylene rCC 1.524 1.425 -0.099
CaH Calcium monohydride rHCa 2.003 2.099 0.097
CaH Calcium monohydride rHCa 2.003 2.099 0.097
NF3 Nitrogen trifluoride rNF 1.365 1.461 0.097
CaCl calcium monochloride rClCa 2.437 2.527 0.090
Na2 Sodium diatomic rNaNa 3.079 3.168 0.089
AlN Aluminum nitride rNAl 1.786 1.699 -0.088
CO Carbon monoxide rCO 1.128 1.210 0.082
CHCl3 Chloroform rCCl 1.762 1.681 -0.081
C3H4O Cyclopropanone rCO 1.191 1.272 0.081
C12H8 biphenylene rCC 1.432 1.510 0.078
CHCCH2CH3 1-Butyne rCC 1.457 1.535 0.078
C12H8 biphenylene rCC 1.432 1.510 0.078
SiP Silicon monophosphide rSiP 2.078 2.001 -0.077
C2 Carbon diatomic rCC 1.243 1.317 0.075
C2 Carbon diatomic rCC 1.243 1.317 0.075
C3H4O Cyclopropanone rCH 1.086 1.013 -0.073
SiC silicon monocarbide rCSi 1.722 1.651 -0.071
SiC silicon monocarbide rCSi 1.722 1.651 -0.071
BN boron nitride rBN 1.325 1.254 -0.071
BN boron nitride rBN 1.325 1.254 -0.071
PCl3 Phosphorus trichloride rPCl 2.043 1.976 -0.067
BrNO Nitrosyl bromide rNBr 2.140 2.074 -0.066
B2 Boron diatomic rBB 1.590 1.525 -0.065
B2 Boron diatomic rBB 1.590 1.525 -0.065
NaLi lithium sodium rLiNa 2.889 2.950 0.061
FNO Nitrosyl fluoride rNF 1.512 1.452 -0.060
FNO2 Nitryl fluoride rNF 1.467 1.408 -0.059
Li2 Lithium diatomic rLiLi 2.673 2.732 0.059
GaAs Gallium arsenide rGaAs 2.530 2.475 -0.055
C4H6 Methylenecyclopropane rCH 1.088 1.035 -0.053
CH3CHNOH Acetaldoxime rCC 1.550 1.498 -0.052
BeCl2 Beryllium chloride rBeCl 1.750 1.802 0.052
As4 Arsenic tetramer rAsAs 2.435 2.384 -0.051
Ne2+ Neon dimer cation rNeNe 1.765 1.714 -0.051
C4H6 Methylenecyclopropane rCH 1.090 1.040 -0.050
114 molecules.