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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/aug-cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 4.513 2.053
CH3CH2SH ethanethiol rCH 1.095 1.827 0.732
CH3CH2SH ethanethiol rCH 1.095 1.827 0.732
Mg2 Magnesium diatomic rMgMg 3.891 4.536 0.646
C3H6O 2-Propen-1-ol rOH 0.960 1.496 0.536
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.089 -0.451
CH3CH2SH ethanethiol rCH 1.089 1.524 0.435
Be2 Beryllium diatomic rBeBe 2.460 2.026 -0.434
CH3CH2SH ethanethiol rCH 1.089 1.521 0.432
CH3CH2SH ethanethiol rCH 1.092 1.524 0.432
CH3CH2SH ethanethiol rCH 1.092 1.521 0.429
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.517 0.425
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.089 -0.407
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.499 0.388
NH3NH3 Ammonia Dimer rCC 1.394 1.012 -0.382
NH3NH3 Ammonia Dimer rCC 1.394 1.013 -0.381
NH3NH3 Ammonia Dimer rCC 1.389 1.014 -0.375
NH3NH3 Ammonia Dimer rCC 1.389 1.015 -0.374
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 1.398 0.311
CH3CHF2 Ethane, 1,1-difluoro- rCF 1.364 1.673 0.309
CH3CH2SH ethanethiol rCC 1.528 1.827 0.299
CH3CH2SH ethanethiol rCC 1.528 1.827 0.299
CH3CH2SH ethanethiol rCS 1.820 1.521 -0.299
CH3CH2SH ethanethiol rCS 1.820 1.524 -0.296
AlP Aluminum monophosphide rAlP 2.400 2.105 -0.295
AlP Aluminum monophosphide rAlP 2.400 2.105 -0.295
AlP Aluminum monophosphide rAlP 2.400 2.105 -0.295
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.279 0.239
GaP Gallium monophosphide rPGa 2.450 2.241 -0.209
GaP Gallium monophosphide rPGa 2.450 2.241 -0.209
GaP Gallium monophosphide rPGa 2.450 2.241 -0.209
GaP Gallium monophosphide rPGa 2.450 2.241 -0.209
AlP Aluminum monophosphide rAlP 2.400 2.242 -0.158
AlP Aluminum monophosphide rAlP 2.400 2.242 -0.158
AlP Aluminum monophosphide rAlP 2.400 2.242 -0.158
AlP Aluminum monophosphide rAlP 2.260 2.105 -0.155
AlP Aluminum monophosphide rAlP 2.260 2.105 -0.155
AlP Aluminum monophosphide rAlP 2.260 2.105 -0.155
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.088 -0.152
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
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 2.241 0.131
GaP Gallium monophosphide rPGa 2.110 2.241 0.131
GaP Gallium monophosphide rPGa 2.110 2.241 0.131
GaP Gallium monophosphide rPGa 2.110 2.241 0.131
ClF3 Chlorine trifluoride rFCl 1.597 1.722 0.125
ClF3 Chlorine trifluoride rFCl 1.597 1.722 0.125
Ar2 Argon dimer rArAr 3.758 3.881 0.123
AlP Aluminum monophosphide rAlP 2.220 2.105 -0.115
AlP Aluminum monophosphide rAlP 2.220 2.105 -0.115
AlP Aluminum monophosphide rAlP 2.220 2.105 -0.115
PF3 Phosphorus trifluoride rFP 1.561 1.672 0.111
Na2 Sodium diatomic rNaNa 3.079 3.178 0.099
NF3 Nitrogen trifluoride rNF 1.365 1.461 0.096
CHCl3 Chloroform rCCl 1.762 1.681 -0.081
C3H4O Cyclopropanone rCO 1.191 1.271 0.080
CHCCH2CH3 1-Butyne rCC 1.457 1.532 0.075
ScF Scandium monofluoride rFSc 1.788 1.862 0.074
C3H4O Cyclopropanone rCH 1.086 1.013 -0.073
C2 Carbon diatomic rCC 1.243 1.312 0.069
PCl3 Phosphorus trichloride rPCl 2.043 1.975 -0.068
GaCl3 Gallium trichloride rClGa 2.180 2.113 -0.067
B2 Boron diatomic rBB 1.590 1.523 -0.067
NaF sodium fluoride rNaF 1.926 1.991 0.065
SiC silicon monocarbide rCSi 1.722 1.658 -0.064
NaLi lithium sodium rLiNa 2.889 2.951 0.062
BeCl2 Beryllium chloride rBeCl 1.750 1.806 0.056
CH3CHNOH Acetaldoxime rCC 1.550 1.494 -0.056
C4H6 Methylenecyclopropane rCH 1.088 1.034 -0.054
CH3CHNOH Acetaldoxime rCC 1.550 1.497 -0.053
C4H6 Methylenecyclopropane rCH 1.090 1.039 -0.051
Ne2+ Neon dimer cation rNeNe 1.765 1.714 -0.051
82 molecules.