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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 PBEPBE/daug-cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C4H6 1-Methylcyclopropene rCH 1.085 4.228 3.143
C4H6 1-Methylcyclopropene rCH 1.087 3.423 2.336
C4H6 1-Methylcyclopropene rCC 1.476 2.267 0.791
C4H6 1-Methylcyclopropene rCH 1.087 1.839 0.752
CH3CH2SH ethanethiol rCH 1.095 1.843 0.748
CH3CH2SH ethanethiol rCH 1.095 1.838 0.743
S4 Sulfur tetramer rSS 2.155 2.881 0.726
C4H6 1-Methylcyclopropene rCH 1.098 1.788 0.690
C4H6 1-Methylcyclopropene rCH 1.098 1.766 0.668
C4H6 1-Methylcyclopropene rCH 1.070 1.512 0.442
CH3CH2SH ethanethiol rCH 1.089 1.524 0.435
CH3CH2SH ethanethiol rCH 1.089 1.522 0.433
CH3CH2SH ethanethiol rCH 1.092 1.524 0.432
CH3CH2SH ethanethiol rCH 1.092 1.522 0.430
C2H4F2 1,2-difluoroethane rCH 1.093 1.521 0.428
C4H6 1-Methylcyclopropene rCC 1.515 1.099 -0.416
C2H4F2 1,2-difluoroethane rCH 1.093 1.505 0.412
S4 Sulfur tetramer rSS 2.155 2.559 0.404
CH2CHCH2F Allyl Fluoride rHC 1.130 1.493 0.363
CH2CHCH2F Allyl Fluoride rHC 1.130 1.492 0.362
C3H3NO Isoxazole rCH 1.075 1.422 0.347
CH3CH2SH ethanethiol rCC 1.528 1.843 0.315
CH3CH2SH ethanethiol rCC 1.528 1.838 0.310
CH3CH2SH ethanethiol rCS 1.820 1.522 -0.298
CH3CH2SH ethanethiol rCS 1.820 1.524 -0.296
ONNO NO dimer rNN 2.236 1.945 -0.291
C2H2+ acetylene cation rCH 1.077 1.326 0.249
S4 Sulfur tetramer rSS 1.898 2.138 0.240
Si2H2 disilyne rSiSi 2.215 1.987 -0.228
Ar2 Argon diatomic rArAr 3.758 3.984 0.226
C4H6 1-Methylcyclopropene rCC 1.300 1.513 0.213
Si2H2 disilyne rSiH 1.668 1.475 -0.193
N2 Nitrogen diatomic rNN 1.098 1.290 0.192
N2 Nitrogen diatomic rNN 1.098 1.290 0.192
Si2H2 disilyne rSiH 1.668 1.508 -0.160
N2 Nitrogen diatomic rNN 1.213 1.103 -0.110
N2 Nitrogen diatomic rNN 1.213 1.103 -0.110
N2 Nitrogen diatomic rNN 1.213 1.103 -0.110
N2 Nitrogen diatomic rNN 1.213 1.103 -0.110
Si2H2 disilyne rSiSi 2.215 2.112 -0.104
Si2H2 disilyne rSiSi 2.215 2.130 -0.085
N2O4 Dinitrogen tetroxide rNN 1.782 1.864 0.082
SiP Silicon monophosphide rSiP 2.078 1.998 -0.079
N2 Nitrogen diatomic rNN 1.213 1.290 0.077
N2 Nitrogen diatomic rNN 1.213 1.290 0.077
S4 Sulfur tetramer rSS 2.155 2.227 0.072
C4H8O2 Ethyl acetate rCO 1.448 1.514 0.066
Si2H2 disilyne rSiH 1.668 1.733 0.065
C2H2+ acetylene cation rCC 1.253 1.310 0.057
GaAs Gallium arsenide rGaAs 2.530 2.587 0.057
HCO Formyl radical rCH 1.080 1.134 0.054
SF4 Sulfur tetrafluoride rSF 1.646 1.699 0.053
SF4 Sulfur tetrafluoride rSF 1.545 1.597 0.052
HN3 hydrogen azide rNH 0.975 1.026 0.051
54 molecules.