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 B3PW91/TZVP

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.306 -107.194
Ar2 Argon dimer rArAr 3.758 6.055 2.297
CH3CH2SH ethanethiol rCH 1.095 1.836 0.741
C3H6O 2-Propen-1-ol rOH 0.960 1.492 0.532
Be2 Beryllium diatomic rBeBe 2.460 2.009 -0.451
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.090 -0.450
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.533 0.442
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.092 -0.430
CH3CH2SH ethanethiol rCH 1.089 1.517 0.428
CH3CH2SH ethanethiol rCH 1.092 1.517 0.425
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.513 0.421
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.092 -0.404
NH3NH3 Ammonia Dimer rCC 1.394 1.004 -0.390
NH3NH3 Ammonia Dimer rCC 1.394 1.012 -0.382
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.491 0.380
NH3NH3 Ammonia Dimer rCC 1.389 1.011 -0.378
NH3NH3 Ammonia Dimer rCC 1.389 1.015 -0.374
GaP Gallium monophosphide rPGa 2.450 2.090 -0.360
GaP Gallium monophosphide rPGa 2.450 2.090 -0.360
GaP Gallium monophosphide rPGa 2.450 2.090 -0.360
GaP Gallium monophosphide rPGa 2.450 2.090 -0.360
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.405 0.318
AlP Aluminum monophosphide rAlP 2.400 2.084 -0.316
AlP Aluminum monophosphide rAlP 2.400 2.084 -0.316
AlP Aluminum monophosphide rAlP 2.400 2.084 -0.316
C3H3NO Oxazole rCH 1.075 1.385 0.310
CH3CH2SH ethanethiol rCC 1.528 1.836 0.308
CH3CH2SH ethanethiol rCS 1.820 1.517 -0.303
C4H8O2 Ethyl acetate rCO 1.203 1.502 0.299
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.516 0.291
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.285 0.245
GaP Gallium monophosphide rPGa 2.450 2.245 -0.205
GaP Gallium monophosphide rPGa 2.450 2.245 -0.205
GaP Gallium monophosphide rPGa 2.450 2.245 -0.205
GaP Gallium monophosphide rPGa 2.450 2.245 -0.205
AlP Aluminum monophosphide rAlP 2.400 2.221 -0.179
AlP Aluminum monophosphide rAlP 2.400 2.221 -0.179
AlP Aluminum monophosphide rAlP 2.400 2.221 -0.179
AlP Aluminum monophosphide rAlP 2.260 2.084 -0.176
AlP Aluminum monophosphide rAlP 2.260 2.084 -0.176
AlP Aluminum monophosphide rAlP 2.260 2.084 -0.176
ClF3 Chlorine trifluoride rFCl 1.597 1.766 0.170
ClF3 Chlorine trifluoride rFCl 1.597 1.766 0.170
CaH Calcium monohydride rHCa 2.003 2.167 0.164
GaP Gallium monophosphide rPGa 2.250 2.090 -0.160
GaP Gallium monophosphide rPGa 2.250 2.090 -0.160
GaP Gallium monophosphide rPGa 2.250 2.090 -0.160
GaP Gallium monophosphide rPGa 2.250 2.090 -0.160
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.090 -0.150
GaP Gallium monophosphide rPGa 2.240 2.090 -0.150
GaP Gallium monophosphide rPGa 2.240 2.090 -0.150
GaP Gallium monophosphide rPGa 2.240 2.090 -0.150
GaP Gallium monophosphide rPGa 2.240 2.090 -0.150
LiK Lithium Potassium rLiK 3.270 3.411 0.141
AlP Aluminum monophosphide rAlP 2.220 2.084 -0.136
AlP Aluminum monophosphide rAlP 2.220 2.084 -0.136
AlP Aluminum monophosphide rAlP 2.220 2.084 -0.136
GaP Gallium monophosphide rPGa 2.110 2.245 0.135
GaP Gallium monophosphide rPGa 2.110 2.245 0.135
GaP Gallium monophosphide rPGa 2.110 2.245 0.135
GaP Gallium monophosphide rPGa 2.110 2.245 0.135
K2 Potassium dimer rKK 3.905 4.026 0.121
C5H8O Cyclopentanone rCH 1.095 1.204 0.109
C3H3NO Oxazole rCN 1.395 1.287 -0.108
C12H8 biphenylene rCC 1.524 1.417 -0.107
C12H8 biphenylene rCC 1.524 1.417 -0.107
Be2 Beryllium diatomic rBeBe 2.460 2.354 -0.106
Ne2+ Neon dimer cation rNeNe 1.765 1.871 0.106
Mg2 Magnesium diatomic rMgMg 3.891 3.802 -0.089
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.678 0.075
CHCCH2CH3 1-Butyne rCC 1.457 1.531 0.074
SiC silicon monocarbide rCSi 1.722 1.649 -0.073
CO Carbon monoxide rCO 1.128 1.200 0.072
C12H8 biphenylene rCC 1.432 1.503 0.071
C12H8 biphenylene rCC 1.432 1.503 0.071
B2 Boron diatomic rBB 1.590 1.520 -0.070
ClF3 Chlorine trifluoride rFCl 1.697 1.766 0.070
ClF3 Chlorine trifluoride rFCl 1.697 1.766 0.070
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.096 0.066
Li2 Lithium diatomic rLiLi 2.673 2.737 0.064
HClO4 perchloric acid rOCl 1.641 1.705 0.064
BN boron nitride rBN 1.325 1.265 -0.060
CH3CHNOH Acetaldoxime rCC 1.550 1.490 -0.060
SO2F2 Sulfuryl fluoride rFS 1.530 1.589 0.059
C2 Carbon diatomic rCC 1.243 1.302 0.059
HClO4 perchloric acid rOCl 1.404 1.462 0.058
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.771 0.058
GaCl3 Gallium trichloride rClGa 2.180 2.124 -0.056
BeCl2 Beryllium chloride rBeCl 1.750 1.806 0.056
Na2 Sodium diatomic rNaNa 3.079 3.131 0.052
F2SO Thionyl Fluoride rFS 1.585 1.637 0.052
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.590 0.051
B2 Boron diatomic rBB 1.590 1.641 0.051
93 molecules.