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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/cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.319 -107.181
CH3CH2SH ethanethiol rCH 1.095 1.840 0.745
C3H6O 2-Propen-1-ol rOH 0.960 1.500 0.540
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.537 0.446
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.098 -0.442
CH3CH2SH ethanethiol rCH 1.089 1.525 0.436
CH3CH2SH ethanethiol rCH 1.092 1.525 0.433
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.101 -0.421
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.100 -0.396
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.501 0.390
NH3NH3 Ammonia Dimer rCC 1.394 1.009 -0.385
NH3NH3 Ammonia Dimer rCC 1.389 1.015 -0.374
NH3NH3 Ammonia Dimer rCC 1.394 1.022 -0.372
NH3NH3 Ammonia Dimer rCC 1.389 1.024 -0.365
GaP Gallium monophosphide rPGa 2.450 2.104 -0.346
GaP Gallium monophosphide rPGa 2.450 2.104 -0.346
GaP Gallium monophosphide rPGa 2.450 2.104 -0.346
GaP Gallium monophosphide rPGa 2.450 2.104 -0.346
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.409 0.322
C3H3NO Oxazole rCH 1.075 1.393 0.318
CH3CH2SH ethanethiol rCC 1.528 1.840 0.312
C4H8O2 Ethyl acetate rCO 1.203 1.509 0.306
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.525 0.300
AlP Aluminum monophosphide rAlP 2.400 2.101 -0.299
AlP Aluminum monophosphide rAlP 2.400 2.101 -0.299
AlP Aluminum monophosphide rAlP 2.400 2.101 -0.299
CH3CH2SH ethanethiol rCS 1.820 1.525 -0.295
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.312 0.272
ClF3 Chlorine trifluoride rFCl 1.597 1.787 0.191
ClF3 Chlorine trifluoride rFCl 1.597 1.787 0.191
GaP Gallium monophosphide rPGa 2.450 2.260 -0.190
GaP Gallium monophosphide rPGa 2.450 2.260 -0.190
GaP Gallium monophosphide rPGa 2.450 2.260 -0.190
GaP Gallium monophosphide rPGa 2.450 2.260 -0.190
Ar2 Argon dimer rArAr 3.758 3.941 0.183
AlP Aluminum monophosphide rAlP 2.400 2.240 -0.160
AlP Aluminum monophosphide rAlP 2.400 2.240 -0.160
AlP Aluminum monophosphide rAlP 2.400 2.240 -0.160
AlP Aluminum monophosphide rAlP 2.260 2.101 -0.159
AlP Aluminum monophosphide rAlP 2.260 2.101 -0.159
AlP Aluminum monophosphide rAlP 2.260 2.101 -0.159
GaP Gallium monophosphide rPGa 2.110 2.260 0.150
GaP Gallium monophosphide rPGa 2.110 2.260 0.150
GaP Gallium monophosphide rPGa 2.110 2.260 0.150
GaP Gallium monophosphide rPGa 2.110 2.260 0.150
GaP Gallium monophosphide rPGa 2.250 2.104 -0.146
GaP Gallium monophosphide rPGa 2.250 2.104 -0.146
GaP Gallium monophosphide rPGa 2.250 2.104 -0.146
GaP Gallium monophosphide rPGa 2.250 2.104 -0.146
GaP Gallium monophosphide rPGa 2.240 2.104 -0.136
GaP Gallium monophosphide rPGa 2.240 2.104 -0.136
GaP Gallium monophosphide rPGa 2.240 2.104 -0.136
GaP Gallium monophosphide rPGa 2.240 2.104 -0.136
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.106 -0.134
AlP Aluminum monophosphide rAlP 2.220 2.101 -0.119
AlP Aluminum monophosphide rAlP 2.220 2.101 -0.119
AlP Aluminum monophosphide rAlP 2.220 2.101 -0.119
C5H8O Cyclopentanone rCH 1.095 1.213 0.118
Be2 Beryllium diatomic rBeBe 2.460 2.567 0.107
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.709 0.106
C3H3NO Oxazole rCN 1.395 1.299 -0.096
C12H8 biphenylene rCC 1.524 1.428 -0.096
ClF3 Chlorine trifluoride rFCl 1.697 1.787 0.091
ClF3 Chlorine trifluoride rFCl 1.697 1.787 0.091
C2 Carbon diatomic rCC 1.243 1.325 0.083
C12H8 biphenylene rCC 1.432 1.513 0.081
CHCCH2CH3 1-Butyne rCC 1.457 1.536 0.079
SiF+ silicon monofluoride cation rFSi 1.527 1.598 0.071
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.609 0.070
SiF3 Silicon trifluoride radical rFSi 1.565 1.634 0.069
ClF3 Chlorine trifluoride rFCl 1.597 1.664 0.068
ClF3 Chlorine trifluoride rFCl 1.597 1.664 0.068
B2 Boron diatomic rBB 1.590 1.651 0.061
SiF silicon monofluoride rSiF 1.604 1.666 0.061
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.091 0.061
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.772 0.059
AlCl Aluminum monochloride rAlCl 2.130 2.188 0.058
ClOF3 Chlorine trifluoride oxide rOCl 1.405 1.460 0.055
ClF3 Chlorine trifluoride rFCl 1.697 1.751 0.054
ClF3 Chlorine trifluoride rFCl 1.697 1.751 0.054
B2 Boron diatomic rBB 1.590 1.536 -0.054
SO Sulfur monoxide rSO 1.481 1.535 0.054
SO Sulfur monoxide rSO 1.481 1.535 0.054
GaAs Gallium arsenide rGaAs 2.530 2.583 0.053
Cl2 Chlorine diatomic rClCl 1.988 2.040 0.052
CH3CHNOH Acetaldoxime rCC 1.550 1.499 -0.051
SOF4 Sulfur tetrafluoride oxide rFS 1.596 1.647 0.051
87 molecules.