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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 B2PLYP=FULL/TZVP

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.317 -107.183
CH3CH2SH ethanethiol rCH 1.095 1.839 0.744
C3H6O 2-Propen-1-ol rOH 0.960 1.493 0.533
Ar2 Argon dimer rArAr 3.758 4.266 0.508
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.087 -0.453
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.534 0.443
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.090 -0.432
CH3CH2SH ethanethiol rCH 1.089 1.520 0.431
CH3CH2SH ethanethiol rCH 1.092 1.520 0.428
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.088 -0.408
NH3NH3 Ammonia Dimer rCC 1.394 1.002 -0.392
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.495 0.384
NH3NH3 Ammonia Dimer rCC 1.394 1.012 -0.382
NH3NH3 Ammonia Dimer rCC 1.389 1.008 -0.381
NH3NH3 Ammonia Dimer rCC 1.389 1.014 -0.375
GaP Gallium monophosphide rPGa 2.450 2.092 -0.358
GaP Gallium monophosphide rPGa 2.450 2.092 -0.358
GaP Gallium monophosphide rPGa 2.450 2.092 -0.358
GaP Gallium monophosphide rPGa 2.450 2.092 -0.358
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.412 0.325
C3H3NO Oxazole rCH 1.075 1.390 0.315
AlP Aluminum monophosphide rAlP 2.400 2.087 -0.313
AlP Aluminum monophosphide rAlP 2.400 2.087 -0.313
AlP Aluminum monophosphide rAlP 2.400 2.087 -0.313
CH3CH2SH ethanethiol rCC 1.528 1.839 0.311
C4H8O2 Ethyl acetate rCO 1.203 1.504 0.301
CH3CH2SH ethanethiol rCS 1.820 1.520 -0.300
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.518 0.293
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.283 0.243
GaP Gallium monophosphide rPGa 2.450 2.250 -0.200
GaP Gallium monophosphide rPGa 2.450 2.250 -0.200
GaP Gallium monophosphide rPGa 2.450 2.250 -0.200
GaP Gallium monophosphide rPGa 2.450 2.250 -0.200
ClF3 Chlorine trifluoride rFCl 1.597 1.787 0.191
ClF3 Chlorine trifluoride rFCl 1.597 1.787 0.191
AlP Aluminum monophosphide rAlP 2.400 2.227 -0.173
AlP Aluminum monophosphide rAlP 2.400 2.227 -0.173
AlP Aluminum monophosphide rAlP 2.400 2.227 -0.173
AlP Aluminum monophosphide rAlP 2.260 2.087 -0.173
AlP Aluminum monophosphide rAlP 2.260 2.087 -0.173
AlP Aluminum monophosphide rAlP 2.260 2.087 -0.173
GaP Gallium monophosphide rPGa 2.250 2.092 -0.158
GaP Gallium monophosphide rPGa 2.250 2.092 -0.158
GaP Gallium monophosphide rPGa 2.250 2.092 -0.158
GaP Gallium monophosphide rPGa 2.250 2.092 -0.158
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.089 -0.151
GaP Gallium monophosphide rPGa 2.240 2.092 -0.148
GaP Gallium monophosphide rPGa 2.240 2.092 -0.148
GaP Gallium monophosphide rPGa 2.240 2.092 -0.148
GaP Gallium monophosphide rPGa 2.240 2.092 -0.148
GaP Gallium monophosphide rPGa 2.110 2.250 0.140
GaP Gallium monophosphide rPGa 2.110 2.250 0.140
GaP Gallium monophosphide rPGa 2.110 2.250 0.140
GaP Gallium monophosphide rPGa 2.110 2.250 0.140
AlP Aluminum monophosphide rAlP 2.220 2.087 -0.133
AlP Aluminum monophosphide rAlP 2.220 2.087 -0.133
AlP Aluminum monophosphide rAlP 2.220 2.087 -0.133
C5H8O Cyclopentanone rCH 1.095 1.210 0.115
C3H3NO Oxazole rCN 1.395 1.291 -0.104
C12H8 biphenylene rCC 1.524 1.420 -0.104
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.704 0.101
ClF3 Chlorine trifluoride rFCl 1.697 1.787 0.091
ClF3 Chlorine trifluoride rFCl 1.697 1.787 0.091
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.793 0.080
CHCCH2CH3 1-Butyne rCC 1.457 1.533 0.076
Be2 Beryllium diatomic rBeBe 2.460 2.385 -0.075
C12H8 biphenylene rCC 1.432 1.507 0.075
B2 Boron diatomic rBB 1.590 1.518 -0.072
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.097 0.067
C2 Carbon diatomic rCC 1.243 1.309 0.066
ClF3 Chlorine trifluoride rFCl 1.697 1.761 0.064
ClF3 Chlorine trifluoride rFCl 1.697 1.761 0.064
SiC silicon monocarbide rCSi 1.722 1.665 -0.057
CH3CHNOH Acetaldoxime rCC 1.550 1.494 -0.056
Cl2 Chlorine diatomic rClCl 1.988 2.041 0.053
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.592 0.053
ClF3 Chlorine trifluoride rFCl 1.597 1.648 0.051
ClF3 Chlorine trifluoride rFCl 1.597 1.648 0.051
78 molecules.