return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) 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 CCSD(T)/6-311+G(3df,2p)

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
CH3CH2SH ethanethiol rCH 1.095 1.827 0.732
CH3CH2SH ethanethiol rCH 1.095 1.823 0.728
S4 Sulfur tetramer rSS 2.155 2.864 0.709
CH3CH2SH ethanethiol rCH 1.089 1.526 0.437
C4H10O Methyl propyl ether rCC 1.530 1.094 -0.436
CH3CH2SH ethanethiol rCH 1.089 1.525 0.436
CH3CH2SH ethanethiol rCH 1.092 1.526 0.434
CH3CH2SH ethanethiol rCH 1.092 1.525 0.433
Be2 Beryllium diatomic rBeBe 2.460 2.028 -0.432
C2H4F2 1,2-difluoroethane rCH 1.093 1.517 0.424
S4 Sulfur tetramer rSS 2.155 2.573 0.418
C2H4F2 1,2-difluoroethane rCH 1.093 1.506 0.413
CH2CHCH2F Allyl Fluoride rHC 1.130 1.499 0.369
C4H10O Methyl propyl ether rCH 1.099 1.410 0.311
CH3CH2SH ethanethiol rCC 1.528 1.827 0.299
CH3CH2SH ethanethiol rCS 1.820 1.525 -0.295
CH3CH2SH ethanethiol rCC 1.528 1.823 0.295
CH3CH2SH ethanethiol rCS 1.820 1.526 -0.294
C2H2+ acetylene cation rCH 1.077 1.315 0.238
S4 Sulfur tetramer rSS 1.898 2.123 0.225
Si2H2 disilyne rSiSi 2.215 1.992 -0.223
Si2H2 disilyne rSiH 1.668 1.465 -0.203
Si2H2 disilyne rSiH 1.668 1.491 -0.177
S3 Sulfur trimer rSS 1.917 2.089 0.172
Mg2 Magnesium diatomic rMgMg 3.891 4.018 0.127
Mg2 Magnesium diatomic rMgMg 3.891 4.018 0.127
N2 Nitrogen diatomic rNN 1.098 1.218 0.120
N2 Nitrogen diatomic rNN 1.098 1.218 0.120
N2 Nitrogen diatomic rNN 1.213 1.103 -0.109
N2 Nitrogen diatomic rNN 1.213 1.103 -0.109
N2 Nitrogen diatomic rNN 1.213 1.104 -0.109
N2 Nitrogen diatomic rNN 1.213 1.104 -0.109
Na2 Sodium diatomic rNaNa 3.079 3.181 0.102
Na2 Sodium diatomic rNaNa 3.079 3.181 0.102
Na2 Sodium diatomic rNaNa 3.079 3.181 0.102
B2 Boron diatomic rBB 1.590 1.488 -0.102
B2 Boron diatomic rBB 1.590 1.489 -0.101
Si2H2 disilyne rSiSi 2.215 2.116 -0.099
Si2H2 disilyne rSiSi 2.215 2.129 -0.086
SiP Silicon monophosphide rSiP 2.078 2.000 -0.078
GeF Germanium monofluoride rFGe 1.745 1.814 0.069
NaLi lithium sodium rLiNa 2.889 2.954 0.065
NaO sodium monoxide rONa 2.052 1.987 -0.065
NaO sodium monoxide rONa 2.052 1.987 -0.065
GeH3F monofluorogermane rGeF 1.731 1.793 0.062
C2H2+ acetylene cation rCC 1.253 1.315 0.062
GaAs Gallium arsenide rGaAs 2.530 2.587 0.057
NaF sodium fluoride rNaF 1.926 1.982 0.057
NaF sodium fluoride rNaF 1.926 1.982 0.057
GaCl Gallium monochloride rClGa 2.202 2.255 0.053
Si2H2 disilyne rSiH 1.668 1.719 0.051
HCF Fluoromethylene rCH 1.138 1.087 -0.051
52 molecules.