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

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C4H6 1-Methylcyclopropene rCH 1.085 4.238 3.153
C4H6 1-Methylcyclopropene rCH 1.087 3.430 2.343
C4H6 1-Methylcyclopropene rCC 1.476 2.272 0.796
C4H6 1-Methylcyclopropene rCH 1.087 1.839 0.752
CH3CH2SH ethanethiol rCH 1.095 1.841 0.746
CH3CH2SH ethanethiol rCH 1.095 1.837 0.742
S4 Sulfur tetramer rSS 2.155 2.874 0.719
C4H6 1-Methylcyclopropene rCH 1.098 1.790 0.692
C4H6 1-Methylcyclopropene rCH 1.098 1.768 0.670
C4H6 1-Methylcyclopropene rCH 1.070 1.515 0.445
CH3CH2SH ethanethiol rCH 1.089 1.528 0.439
CH3CH2SH ethanethiol rCH 1.089 1.526 0.437
CH3CH2SH ethanethiol rCH 1.092 1.528 0.436
CH3CH2SH ethanethiol rCH 1.092 1.526 0.434
C2H4F2 1,2-difluoroethane rCH 1.093 1.527 0.434
C4H10O Methyl propyl ether rCC 1.530 1.103 -0.427
C2H4F2 1,2-difluoroethane rCH 1.093 1.514 0.421
C4H6 1-Methylcyclopropene rCC 1.515 1.102 -0.413
S4 Sulfur tetramer rSS 2.155 2.551 0.396
CH2CHCH2F Allyl Fluoride rHC 1.130 1.499 0.369
CH2CHCH2F Allyl Fluoride rHC 1.130 1.498 0.368
C3H3NO Isoxazole rCH 1.075 1.424 0.349
CH3CH2SH ethanethiol rCC 1.528 1.841 0.313
C4H10O Methyl propyl ether rCH 1.099 1.411 0.312
CH3CH2SH ethanethiol rCC 1.528 1.837 0.309
CH3CH2SH ethanethiol rCS 1.820 1.526 -0.294
CH3CH2SH ethanethiol rCS 1.820 1.528 -0.292
C2H2+ acetylene cation rCH 1.077 1.327 0.251
S4 Sulfur tetramer rSS 1.898 2.132 0.234
Si2H2 disilyne rSiSi 2.215 1.984 -0.231
C4H6 1-Methylcyclopropene rCC 1.300 1.511 0.211
N2 Nitrogen diatomic rNN 1.098 1.296 0.198
N2 Nitrogen diatomic rNN 1.098 1.296 0.198
Si2H2 disilyne rSiH 1.668 1.475 -0.193
S3 Sulfur trimer rSS 1.917 2.096 0.179
Si2H2 disilyne rSiH 1.668 1.508 -0.160
CaO Calcium monoxide rOCa 1.822 1.968 0.146
CaS Calcium sulfide rSCa 2.318 2.433 0.115
Si2H2 disilyne rSiSi 2.215 2.110 -0.106
N2 Nitrogen diatomic rNN 1.213 1.111 -0.102
N2 Nitrogen diatomic rNN 1.213 1.111 -0.102
N2 Nitrogen diatomic rNN 1.213 1.111 -0.102
N2 Nitrogen diatomic rNN 1.213 1.111 -0.102
He2+ helium diatomic cation rHeHe 1.081 1.176 0.095
Si2H2 disilyne rSiSi 2.215 2.127 -0.088
ZnCN Zinc monocyanide rCZn 1.950 1.866 -0.084
N2 Nitrogen diatomic rNN 1.213 1.296 0.083
N2 Nitrogen diatomic rNN 1.213 1.296 0.083
SiP Silicon monophosphide rSiP 2.078 1.996 -0.081
CaC Calcium monocarbide rCCa 2.302 2.382 0.081
C4H8O2 Ethyl acetate rCO 1.448 1.518 0.070
C2H2+ acetylene cation rCC 1.253 1.318 0.065
CaBr Calcium monobromide rCaBr 2.594 2.656 0.063
Si2H2 disilyne rSiH 1.668 1.730 0.062
HCO Formyl radical rCH 1.080 1.140 0.060
N2O4 Dinitrogen tetroxide rNN 1.782 1.842 0.060
Ar2 Argon diatomic rArAr 3.758 3.817 0.059
GaCl3 Gallium trichloride rClGa 2.180 2.124 -0.056
KOH Potassium hydroxide rOH 0.912 0.965 0.053
HN3 hydrogen azide rNH 0.975 1.028 0.053
60 molecules.