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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 CCSD/cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.311 -107.189
Be2 Beryllium diatomic rBeBe 2.460 4.733 2.273
CH3CH2SH ethanethiol rCH 1.095 1.827 0.732
CH3CH2SH ethanethiol rCH 1.095 1.826 0.731
Mg2 Magnesium diatomic rMgMg 3.891 4.577 0.687
C3H6O 2-Propen-1-ol rOH 0.960 1.497 0.537
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.087 -0.453
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.532 0.441
Be2 Beryllium diatomic rBeBe 2.460 2.026 -0.434
CH3CH2SH ethanethiol rCH 1.089 1.523 0.434
CH3CH2SH ethanethiol rCH 1.089 1.521 0.432
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.090 -0.432
CH3CH2SH ethanethiol rCH 1.092 1.523 0.431
CH3CH2SH ethanethiol rCH 1.092 1.521 0.429
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.517 0.425
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.517 0.425
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.088 -0.408
NH3NH3 Ammonia Dimer rCC 1.394 1.000 -0.394
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.499 0.388
NH3NH3 Ammonia Dimer rCC 1.389 1.005 -0.384
NH3NH3 Ammonia Dimer rCC 1.394 1.012 -0.382
NH3NH3 Ammonia Dimer rCC 1.389 1.013 -0.376
Ar2 Argon dimer rArAr 3.758 4.129 0.371
GaP Gallium monophosphide rPGa 2.450 2.101 -0.349
GaP Gallium monophosphide rPGa 2.450 2.101 -0.349
GaP Gallium monophosphide rPGa 2.450 2.101 -0.349
GaP Gallium monophosphide rPGa 2.450 2.101 -0.349
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.406 0.319
C3H3NO Oxazole rCH 1.075 1.392 0.317
CH3CHF2 Ethane, 1,1-difluoro- rCF 1.364 1.672 0.308
C4H8O2 Ethyl acetate rCO 1.203 1.504 0.301
CH3CH2SH ethanethiol rCC 1.528 1.827 0.299
CH3CH2SH ethanethiol rCS 1.820 1.521 -0.299
CH3CH2SH ethanethiol rCC 1.528 1.826 0.298
AlP Aluminum monophosphide rAlP 2.400 2.102 -0.298
AlP Aluminum monophosphide rAlP 2.400 2.102 -0.298
AlP Aluminum monophosphide rAlP 2.400 2.102 -0.298
CH3CH2SH ethanethiol rCS 1.820 1.523 -0.297
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.515 0.290
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.280 0.240
GaP Gallium monophosphide rPGa 2.450 2.240 -0.210
GaP Gallium monophosphide rPGa 2.450 2.240 -0.210
GaP Gallium monophosphide rPGa 2.450 2.240 -0.210
GaP Gallium monophosphide rPGa 2.450 2.240 -0.210
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 2.102 -0.158
AlP Aluminum monophosphide rAlP 2.260 2.102 -0.158
AlP Aluminum monophosphide rAlP 2.260 2.102 -0.158
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.087 -0.153
GaP Gallium monophosphide rPGa 2.250 2.101 -0.149
GaP Gallium monophosphide rPGa 2.250 2.101 -0.149
GaP Gallium monophosphide rPGa 2.250 2.101 -0.149
GaP Gallium monophosphide rPGa 2.250 2.101 -0.149
CH3CH2O Ethoxy radical rCC 1.521 1.378 -0.143
GaP Gallium monophosphide rPGa 2.240 2.101 -0.139
GaP Gallium monophosphide rPGa 2.240 2.101 -0.139
GaP Gallium monophosphide rPGa 2.240 2.101 -0.139
GaP Gallium monophosphide rPGa 2.240 2.101 -0.139
GaP Gallium monophosphide rPGa 2.110 2.240 0.130
GaP Gallium monophosphide rPGa 2.110 2.240 0.130
GaP Gallium monophosphide rPGa 2.110 2.240 0.130
GaP Gallium monophosphide rPGa 2.110 2.240 0.130
ClF3 Chlorine trifluoride rFCl 1.597 1.720 0.124
ClF3 Chlorine trifluoride rFCl 1.597 1.720 0.124
AlP Aluminum monophosphide rAlP 2.220 2.102 -0.118
AlP Aluminum monophosphide rAlP 2.220 2.102 -0.118
AlP Aluminum monophosphide rAlP 2.220 2.102 -0.118
PF3 Phosphorus trifluoride rFP 1.561 1.671 0.110
C5H8O Cyclopentanone rCH 1.095 1.205 0.110
C3H3NO Oxazole rCN 1.395 1.287 -0.108
C12H8 biphenylene rCC 1.524 1.421 -0.103
Ne2 Neon dimer rNeNe 3.100 3.000 -0.100
Na2 Sodium diatomic rNaNa 3.079 3.178 0.099
NF3 Nitrogen trifluoride rNF 1.365 1.460 0.095
CHCl3 Chloroform rCCl 1.762 1.681 -0.081
C3H4O Cyclopropanone rCO 1.191 1.271 0.080
Si2 Silicon diatomic rSiSi 2.246 2.168 -0.078
C12H8 biphenylene rCC 1.432 1.510 0.078
CO Carbon monoxide rCO 1.128 1.205 0.077
CHCCH2CH3 1-Butyne rCC 1.457 1.531 0.074
C3H4O Cyclopropanone rCH 1.086 1.013 -0.073
C2 Carbon diatomic rCC 1.243 1.312 0.069
GaCl3 Gallium trichloride rClGa 2.180 2.112 -0.068
PCl3 Phosphorus trichloride rPCl 2.043 1.976 -0.067
B2 Boron diatomic rBB 1.590 1.523 -0.067
ScF Scandium monofluoride rFSc 1.788 1.853 0.065
SiC silicon monocarbide rCSi 1.722 1.657 -0.065
NaLi lithium sodium rLiNa 2.889 2.950 0.061
CH3CHNOH Acetaldoxime rCC 1.550 1.494 -0.056
BeCl2 Beryllium chloride rBeCl 1.750 1.805 0.055
C4H6 Methylenecyclopropane rCH 1.088 1.034 -0.054
CH3CHNOH Acetaldoxime rCC 1.550 1.497 -0.053
HCF Fluoromethylene rCH 1.138 1.085 -0.053
FNO2 Nitryl fluoride rNF 1.467 1.415 -0.052
C4H6 Methylenecyclopropane rCH 1.090 1.039 -0.051
CaH Calcium monohydride rHCa 2.003 2.053 0.051
98 molecules.