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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/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 1.839 0.744
C3H6O 2-Propen-1-ol rOH 0.960 1.499 0.539
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 1.524 0.435
CH3CH2SH ethanethiol rCH 1.092 1.524 0.432
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.100 -0.422
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 1.014 -0.375
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 2.102 -0.348
GaP Gallium monophosphide rPGa 2.450 2.102 -0.348
GaP Gallium monophosphide rPGa 2.450 2.102 -0.348
GaP Gallium monophosphide rPGa 2.450 2.102 -0.348
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.408 0.321
C3H3NO Oxazole rCH 1.075 1.393 0.318
CH3CH2SH ethanethiol rCC 1.528 1.839 0.311
C4H8O2 Ethyl acetate rCO 1.203 1.508 0.305
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 1.524 -0.296
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.310 0.270
GaP Gallium monophosphide rPGa 2.450 2.258 -0.192
GaP Gallium monophosphide rPGa 2.450 2.258 -0.192
GaP Gallium monophosphide rPGa 2.450 2.258 -0.192
GaP Gallium monophosphide rPGa 2.450 2.258 -0.192
ClF3 Chlorine trifluoride rFCl 1.597 1.787 0.190
ClF3 Chlorine trifluoride rFCl 1.597 1.787 0.190
Ar2 Argon dimer rArAr 3.758 3.936 0.178
AlP Aluminum monophosphide rAlP 2.400 2.239 -0.161
AlP Aluminum monophosphide rAlP 2.400 2.239 -0.161
AlP Aluminum monophosphide rAlP 2.400 2.239 -0.161
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 2.258 0.148
GaP Gallium monophosphide rPGa 2.110 2.258 0.148
GaP Gallium monophosphide rPGa 2.110 2.258 0.148
GaP Gallium monophosphide rPGa 2.110 2.258 0.148
GaP Gallium monophosphide rPGa 2.250 2.102 -0.148
GaP Gallium monophosphide rPGa 2.250 2.102 -0.148
GaP Gallium monophosphide rPGa 2.250 2.102 -0.148
GaP Gallium monophosphide rPGa 2.250 2.102 -0.148
GaP Gallium monophosphide rPGa 2.240 2.102 -0.138
GaP Gallium monophosphide rPGa 2.240 2.102 -0.138
GaP Gallium monophosphide rPGa 2.240 2.102 -0.138
GaP Gallium monophosphide rPGa 2.240 2.102 -0.138
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.105 -0.135
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
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.709 0.106
Be2 Beryllium diatomic rBeBe 2.460 2.563 0.103
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 0.090
ClF3 Chlorine trifluoride rFCl 1.697 1.787 0.090
C2 Carbon diatomic rCC 1.243 1.325 0.082
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 1.597 0.071
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.608 0.069
SiF3 Silicon trifluoride radical rFSi 1.565 1.634 0.069
ClF3 Chlorine trifluoride rFCl 1.597 1.664 0.067
ClF3 Chlorine trifluoride rFCl 1.597 1.664 0.067
B2 Boron diatomic rBB 1.590 1.651 0.061
SiF silicon monofluoride rSiF 1.604 1.665 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 2.187 0.057
ClOF3 Chlorine trifluoride oxide rOCl 1.405 1.460 0.055
B2 Boron diatomic rBB 1.590 1.535 -0.055
ClF3 Chlorine trifluoride rFCl 1.697 1.751 0.054
ClF3 Chlorine trifluoride rFCl 1.697 1.751 0.054
Cl2 Chlorine diatomic rClCl 1.988 2.040 0.052
CH3CHNOH Acetaldoxime rCC 1.550 1.498 -0.052
GaAs Gallium arsenide rGaAs 2.530 2.580 0.050
SOF4 Sulfur tetrafluoride oxide rFS 1.596 1.646 0.050
85 molecules.