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 B2PLYP/6-31G(2df,p)

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.315 -107.185
CH3CH2SH ethanethiol rCH 1.095 1.830 0.735
CH3CH2SH ethanethiol rCH 1.095 1.829 0.734
C3H6O 2-Propen-1-ol rOH 0.960 1.497 0.537
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.090 -0.450
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.537 0.446
CH3CH2SH ethanethiol rCH 1.089 1.526 0.437
CH3CH2SH ethanethiol rCH 1.089 1.524 0.435
CH3CH2SH ethanethiol rCH 1.092 1.526 0.434
CH3CH2SH ethanethiol rCH 1.092 1.524 0.432
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.092 -0.430
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.520 0.428
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.091 -0.405
NH3NH3 Ammonia Dimer rCC 1.394 1.002 -0.392
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.497 0.386
NH3NH3 Ammonia Dimer rCC 1.389 1.008 -0.381
NH3NH3 Ammonia Dimer rCC 1.394 1.014 -0.380
NH3NH3 Ammonia Dimer rCC 1.389 1.016 -0.373
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
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.409 0.322
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
C3H3NO Oxazole rCH 1.075 1.390 0.315
CH3CHF2 Ethane, 1,1-difluoro- rCF 1.364 1.673 0.309
C4H8O2 Ethyl acetate rCO 1.203 1.508 0.305
CH3CH2SH ethanethiol rCC 1.528 1.830 0.302
CH3CH2SH ethanethiol rCC 1.528 1.829 0.301
CH3CH2SH ethanethiol rCS 1.820 1.524 -0.296
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.520 0.295
CH3CH2SH ethanethiol rCS 1.820 1.526 -0.294
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.278 0.238
GaP Gallium monophosphide rPGa 2.450 2.233 -0.217
GaP Gallium monophosphide rPGa 2.450 2.233 -0.217
GaP Gallium monophosphide rPGa 2.450 2.233 -0.217
GaP Gallium monophosphide rPGa 2.450 2.233 -0.217
AlP Aluminum monophosphide rAlP 2.400 2.217 -0.183
AlP Aluminum monophosphide rAlP 2.400 2.217 -0.183
AlP Aluminum monophosphide rAlP 2.400 2.217 -0.183
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
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.082 -0.158
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
ClF3 Chlorine trifluoride rFCl 1.597 1.744 0.147
ClF3 Chlorine trifluoride rFCl 1.597 1.744 0.147
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
GaP Gallium monophosphide rPGa 2.110 2.233 0.123
GaP Gallium monophosphide rPGa 2.110 2.233 0.123
GaP Gallium monophosphide rPGa 2.110 2.233 0.123
GaP Gallium monophosphide rPGa 2.110 2.233 0.123
Ar2 Argon dimer rArAr 3.758 3.878 0.120
C5H8O Cyclopentanone rCH 1.095 1.206 0.111
PF3 Phosphorus trifluoride rFP 1.561 1.672 0.111
C3H3NO Oxazole rCN 1.395 1.294 -0.102
C12H8 biphenylene rCC 1.524 1.423 -0.101
NF3 Nitrogen trifluoride rNF 1.365 1.465 0.100
C3H4O Cyclopropanone rCO 1.191 1.272 0.081
CHCl3 Chloroform rCCl 1.762 1.681 -0.081
FNO Nitrosyl fluoride rNF 1.512 1.432 -0.080
CHCCH2CH3 1-Butyne rCC 1.457 1.536 0.079
C12H8 biphenylene rCC 1.432 1.506 0.074
C3H4O Cyclopropanone rCH 1.086 1.013 -0.073
C2 Carbon diatomic rCC 1.243 1.315 0.072
B2 Boron diatomic rBB 1.590 1.521 -0.069
Be2 Beryllium diatomic rBeBe 2.460 2.528 0.068
PCl3 Phosphorus trichloride rPCl 2.043 1.977 -0.066
SiC silicon monocarbide rCSi 1.722 1.656 -0.066
ClNO2 Nitryl chloride rNCl 1.840 1.904 0.064
CH3CHNOH Acetaldoxime rCC 1.550 1.495 -0.055
CH3CHNOH Acetaldoxime rCC 1.550 1.496 -0.054
C4H6 Methylenecyclopropane rCH 1.088 1.035 -0.053
C4H6 Methylenecyclopropane rCH 1.090 1.039 -0.051
85 molecules.