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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 B97D3/6-31G(2df,p)

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C4H6 1-Methylcyclopropene rCH 1.085 4.229 3.144
C4H6 1-Methylcyclopropene rCH 1.087 3.422 2.335
C4H6 1-Methylcyclopropene rCC 1.476 2.265 0.789
CH3CH2SH ethanethiol rCH 1.095 1.845 0.750
CH3CH2SH ethanethiol rCH 1.095 1.841 0.746
C4H6 1-Methylcyclopropene rCH 1.087 1.832 0.745
S4 Sulfur tetramer rSS 2.155 2.899 0.744
C4H6 1-Methylcyclopropene rCH 1.098 1.785 0.687
C4H6 1-Methylcyclopropene rCH 1.098 1.764 0.666
CH3SO2NH2 methanesulfonamide rCN 1.207 1.697 0.490
S4 Sulfur tetramer rSS 2.155 2.604 0.449
CH3CH2SH ethanethiol rCH 1.089 1.530 0.441
CH3CH2SH ethanethiol rCH 1.089 1.528 0.439
C4H6 1-Methylcyclopropene rCH 1.070 1.508 0.438
CH3CH2SH ethanethiol rCH 1.092 1.530 0.438
CH3CH2SH ethanethiol rCH 1.092 1.528 0.436
C2H4F2 1,2-difluoroethane rCH 1.093 1.529 0.436
C4H10O Methyl propyl ether rCC 1.530 1.099 -0.431
C2H4F2 1,2-difluoroethane rCH 1.093 1.517 0.424
C4H6 1-Methylcyclopropene rCC 1.515 1.099 -0.416
CH2CHCH2F Allyl Fluoride rHC 1.130 1.501 0.371
CH2CHCH2F Allyl Fluoride rHC 1.130 1.500 0.370
C3H3NO Isoxazole rCH 1.075 1.425 0.350
CH3CH2SH ethanethiol rCC 1.528 1.845 0.317
CH3CH2SH ethanethiol rCC 1.528 1.841 0.313
C4H10O Methyl propyl ether rCH 1.099 1.411 0.312
CH3CH2SH ethanethiol rCS 1.820 1.528 -0.292
CH3CH2SH ethanethiol rCS 1.820 1.530 -0.290
C2H2+ acetylene cation rCH 1.077 1.323 0.247
S4 Sulfur tetramer rSS 1.898 2.143 0.245
Si2H2 disilyne rSiSi 2.215 1.980 -0.236
ONNO NO dimer rNN 2.236 2.012 -0.224
C4H6 1-Methylcyclopropene rCC 1.300 1.506 0.206
Si2H2 disilyne rSiH 1.668 1.466 -0.202
N2 Nitrogen diatomic rNN 1.098 1.290 0.192
N2 Nitrogen diatomic rNN 1.098 1.290 0.192
S3 Sulfur trimer rSS 1.917 2.098 0.181
Si2H2 disilyne rSiH 1.668 1.501 -0.167
CaO Calcium monoxide rOCa 1.822 1.968 0.146
CaS Calcium sulfide rSCa 2.318 2.443 0.125
Ar2 Argon diatomic rArAr 3.758 3.869 0.111
He2+ helium diatomic cation rHeHe 1.081 1.190 0.109
CaC Calcium monocarbide rCCa 2.302 2.409 0.107
N2 Nitrogen diatomic rNN 1.213 1.107 -0.106
N2 Nitrogen diatomic rNN 1.213 1.107 -0.106
N2 Nitrogen diatomic rNN 1.213 1.107 -0.106
N2 Nitrogen diatomic rNN 1.213 1.107 -0.106
N2O4 Dinitrogen tetroxide rNN 1.782 1.884 0.102
Si2H2 disilyne rSiSi 2.215 2.115 -0.100
CaBr Calcium monobromide rCaBr 2.594 2.687 0.094
CFCl chlorofluoromethylene rCCl 1.714 1.803 0.089
Si2H2 disilyne rSiSi 2.215 2.127 -0.088
NaLi lithium sodium rLiNa 2.889 2.976 0.087
NH3BF3 Amminetrifluoroboron rBN 1.673 1.754 0.081
SiP Silicon monophosphide rSiP 2.078 1.996 -0.081
N2 Nitrogen diatomic rNN 1.213 1.290 0.077
N2 Nitrogen diatomic rNN 1.213 1.290 0.077
C4H8O2 Ethyl acetate rCO 1.448 1.520 0.072
Si2H2 disilyne rSiH 1.668 1.732 0.064
C2H2+ acetylene cation rCC 1.253 1.317 0.064
S4 Sulfur tetramer rSS 2.155 2.216 0.061
CH2ClCCCl 1,3-dichloropropyne rCCl 1.779 1.838 0.059
Na2 Sodium diatomic rNaNa 3.079 3.137 0.058
OPCl Phosphorus oxychloride rPCl 2.059 2.114 0.055
HCO Formyl radical rCH 1.080 1.133 0.053
NCl3 nitrogen trichloride rNCl 1.754 1.807 0.053
ClNO Nitrosyl chloride rNCl 1.975 2.027 0.052
GaCl3 Gallium trichloride rClGa 2.180 2.128 -0.052
CF2Cl2 difluorodichloromethane rCCl 1.744 1.795 0.051
69 molecules.