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 mPW1PW91/TZVP

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.302 -107.198
CH3CH2SH ethanethiol rCH 1.095 1.830 0.735
Ar2 Argon dimer rArAr 3.758 4.364 0.606
C3H6O 2-Propen-1-ol rOH 0.960 1.490 0.530
Be2 Beryllium diatomic rBeBe 2.460 2.008 -0.452
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.089 -0.451
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.530 0.439
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.090 -0.432
CH3CH2SH ethanethiol rCH 1.089 1.515 0.426
CH3CH2SH ethanethiol rCH 1.092 1.515 0.423
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.511 0.419
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.090 -0.406
NH3NH3 Ammonia Dimer rCC 1.394 1.002 -0.392
NH3NH3 Ammonia Dimer rCC 1.394 1.011 -0.383
NH3NH3 Ammonia Dimer rCC 1.389 1.009 -0.380
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.490 0.379
NH3NH3 Ammonia Dimer rCC 1.389 1.013 -0.376
GaP Gallium monophosphide rPGa 2.450 2.087 -0.363
GaP Gallium monophosphide rPGa 2.450 2.087 -0.363
GaP Gallium monophosphide rPGa 2.450 2.087 -0.363
GaP Gallium monophosphide rPGa 2.450 2.087 -0.363
AlP Aluminum monophosphide rAlP 2.400 2.081 -0.319
AlP Aluminum monophosphide rAlP 2.400 2.081 -0.319
AlP Aluminum monophosphide rAlP 2.400 2.081 -0.319
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.402 0.315
C3H3NO Oxazole rCH 1.075 1.383 0.308
CH3CH2SH ethanethiol rCS 1.820 1.515 -0.305
CH3CH2SH ethanethiol rCC 1.528 1.830 0.302
C4H8O2 Ethyl acetate rCO 1.203 1.500 0.297
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.513 0.288
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.279 0.239
GaP Gallium monophosphide rPGa 2.450 2.240 -0.210
GaP Gallium monophosphide rPGa 2.450 2.240 -0.210
GaP Gallium monophosphide rPGa 2.450 2.240 -0.210
GaP Gallium monophosphide rPGa 2.450 2.240 -0.210
AlP Aluminum monophosphide rAlP 2.400 2.218 -0.182
AlP Aluminum monophosphide rAlP 2.400 2.218 -0.182
AlP Aluminum monophosphide rAlP 2.400 2.218 -0.182
AlP Aluminum monophosphide rAlP 2.260 2.081 -0.179
AlP Aluminum monophosphide rAlP 2.260 2.081 -0.179
AlP Aluminum monophosphide rAlP 2.260 2.081 -0.179
GaP Gallium monophosphide rPGa 2.250 2.087 -0.163
GaP Gallium monophosphide rPGa 2.250 2.087 -0.163
GaP Gallium monophosphide rPGa 2.250 2.087 -0.163
GaP Gallium monophosphide rPGa 2.250 2.087 -0.163
CaH Calcium monohydride rHCa 2.003 2.163 0.160
ClF3 Chlorine trifluoride rFCl 1.597 1.756 0.160
ClF3 Chlorine trifluoride rFCl 1.597 1.756 0.160
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.086 -0.154
GaP Gallium monophosphide rPGa 2.240 2.087 -0.153
GaP Gallium monophosphide rPGa 2.240 2.087 -0.153
GaP Gallium monophosphide rPGa 2.240 2.087 -0.153
GaP Gallium monophosphide rPGa 2.240 2.087 -0.153
AlP Aluminum monophosphide rAlP 2.220 2.081 -0.139
AlP Aluminum monophosphide rAlP 2.220 2.081 -0.139
AlP Aluminum monophosphide rAlP 2.220 2.081 -0.139
LiK Lithium Potassium rLiK 3.270 3.409 0.139
GaP Gallium monophosphide rPGa 2.110 2.240 0.130
GaP Gallium monophosphide rPGa 2.110 2.240 0.130
GaP Gallium monophosphide rPGa 2.110 2.240 0.130
GaP Gallium monophosphide rPGa 2.110 2.240 0.130
K2 Potassium dimer rKK 3.905 4.027 0.122
Mg2 Magnesium diatomic rMgMg 3.891 3.775 -0.116
C3H3NO Oxazole rCN 1.395 1.285 -0.111
C12H8 biphenylene rCC 1.524 1.415 -0.109
C12H8 biphenylene rCC 1.524 1.415 -0.109
C5H8O Cyclopentanone rCH 1.095 1.202 0.107
Be2 Beryllium diatomic rBeBe 2.460 2.361 -0.099
Ne2+ Neon dimer cation rNeNe 1.765 1.846 0.081
SiC silicon monocarbide rCSi 1.722 1.646 -0.076
B2 Boron diatomic rBB 1.590 1.518 -0.072
CHCCH2CH3 1-Butyne rCC 1.457 1.529 0.072
C12H8 biphenylene rCC 1.432 1.501 0.069
C12H8 biphenylene rCC 1.432 1.501 0.069
CO Carbon monoxide rCO 1.128 1.196 0.068
Li2 Lithium diatomic rLiLi 2.673 2.736 0.063
BN boron nitride rBN 1.325 1.262 -0.063
CH3CHNOH Acetaldoxime rCC 1.550 1.488 -0.062
GaCl3 Gallium trichloride rClGa 2.180 2.120 -0.061
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.663 0.060
ClF3 Chlorine trifluoride rFCl 1.697 1.756 0.060
ClF3 Chlorine trifluoride rFCl 1.697 1.756 0.060
C2 Carbon diatomic rCC 1.243 1.300 0.057
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.086 0.056
BeCl2 Beryllium chloride rBeCl 1.750 1.803 0.053
Na2 Sodium diatomic rNaNa 3.079 3.132 0.053
HClO4 perchloric acid rOCl 1.404 1.456 0.052
SO2F2 Sulfuryl fluoride rFS 1.530 1.581 0.051
B2 Boron diatomic rBB 1.590 1.640 0.050
89 molecules.