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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 B2PLYP=FULLultrafine/6-31G(2df,p)

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C4H6 1-Methylcyclopropene rCH 1.085 4.207 3.122
C4H6 1-Methylcyclopropene rCH 1.087 3.414 2.327
C4H6 1-Methylcyclopropene rCC 1.476 2.255 0.779
C4H6 1-Methylcyclopropene rCH 1.087 1.823 0.736
CH3CH2SH ethanethiol rCH 1.095 1.830 0.735
CH3CH2SH ethanethiol rCH 1.095 1.827 0.732
S4 Sulfur tetramer rSS 2.155 2.867 0.712
C4H6 1-Methylcyclopropene rCH 1.098 1.774 0.676
C4H6 1-Methylcyclopropene rCH 1.098 1.756 0.658
CH3SO2NH2 methanesulfonamide rCN 1.207 1.667 0.461
C4H10O Methyl propyl ether rCC 1.530 1.093 -0.437
C4H6 1-Methylcyclopropene rCH 1.070 1.507 0.437
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
S4 Sulfur tetramer rSS 2.155 2.587 0.432
S4 Sulfur tetramer rSS 2.155 2.586 0.431
CH3CH2SH ethanethiol rCH 1.092 1.522 0.430
C4H6 1-Methylcyclopropene rCC 1.515 1.090 -0.425
C2H4F2 1,2-difluoroethane rCH 1.093 1.516 0.423
C2H4F2 1,2-difluoroethane rCH 1.093 1.506 0.413
GaP Gallium monophosphide rPGa 2.450 2.074 -0.376
GaP Gallium monophosphide rPGa 2.450 2.074 -0.376
GaP Gallium monophosphide rPGa 2.450 2.074 -0.376
GaP Gallium monophosphide rPGa 2.450 2.074 -0.376
CH2CHCH2F Allyl Fluoride rHC 1.130 1.494 0.364
CH2CHCH2F Allyl Fluoride rHC 1.130 1.493 0.363
ONNO NO dimer rNN 2.236 1.889 -0.347
C3H3NO Isoxazole rCH 1.075 1.418 0.343
C4H10O Methyl propyl ether rCH 1.099 1.404 0.305
CH3CH2SH ethanethiol rCC 1.528 1.830 0.302
CH3CH2SH ethanethiol rCC 1.528 1.827 0.299
CH3CH2SH ethanethiol rCS 1.820 1.522 -0.298
CH3CH2SH ethanethiol rCS 1.820 1.524 -0.296
Si2H2 disilyne rSiSi 2.215 1.972 -0.244
C2H2+ acetylene cation rCH 1.077 1.316 0.240
GaP Gallium monophosphide rPGa 2.450 2.217 -0.233
GaP Gallium monophosphide rPGa 2.450 2.217 -0.233
GaP Gallium monophosphide rPGa 2.450 2.217 -0.233
GaP Gallium monophosphide rPGa 2.450 2.217 -0.233
S4 Sulfur tetramer rSS 1.898 2.122 0.224
Si2H2 disilyne rSiH 1.668 1.456 -0.212
C4H6 1-Methylcyclopropene rCC 1.300 1.505 0.205
Si2H2 disilyne rSiH 1.668 1.486 -0.182
CaO Calcium monoxide rOCa 1.822 2.003 0.181
GaP Gallium monophosphide rPGa 2.250 2.074 -0.176
GaP Gallium monophosphide rPGa 2.250 2.074 -0.176
GaP Gallium monophosphide rPGa 2.250 2.074 -0.176
GaP Gallium monophosphide rPGa 2.250 2.074 -0.176
S3 Sulfur trimer rSS 1.917 2.089 0.172
GaP Gallium monophosphide rPGa 2.240 2.074 -0.166
GaP Gallium monophosphide rPGa 2.240 2.074 -0.166
GaP Gallium monophosphide rPGa 2.240 2.074 -0.166
GaP Gallium monophosphide rPGa 2.240 2.074 -0.166
Ar2+ Argon diatomic cation rArAr 2.320 2.477 0.157
ClF3 Chlorine trifluoride rFCl 1.597 1.742 0.145
ClF3 Chlorine trifluoride rFCl 1.597 1.742 0.145
Ar2 Argon diatomic rArAr 3.758 3.886 0.128
CaS Calcium sulfide rSCa 2.318 2.444 0.127
N2 Nitrogen diatomic rNN 1.098 1.216 0.118
N2 Nitrogen diatomic rNN 1.098 1.216 0.118
Si2H2 disilyne rSiSi 2.215 2.101 -0.114
GaP Gallium monophosphide rPGa 2.110 2.217 0.107
GaP Gallium monophosphide rPGa 2.110 2.217 0.107
GaP Gallium monophosphide rPGa 2.110 2.217 0.107
GaP Gallium monophosphide rPGa 2.110 2.217 0.107
N2 Nitrogen diatomic rNN 1.213 1.106 -0.107
N2 Nitrogen diatomic rNN 1.213 1.106 -0.107
N2 Nitrogen diatomic rNN 1.213 1.106 -0.107
N2 Nitrogen diatomic rNN 1.213 1.106 -0.107
Si2H2 disilyne rSiSi 2.215 2.114 -0.102
CaC Calcium monocarbide rCCa 2.302 2.394 0.093
SiP Silicon monophosphide rSiP 2.078 1.989 -0.089
GaAs Gallium arsenide rGaAs 2.530 2.458 -0.072
CaBr Calcium monobromide rCaBr 2.594 2.663 0.070
Na2 Sodium diatomic rNaNa 3.079 3.010 -0.069
ZnCN Zinc monocyanide rCZn 1.950 1.881 -0.069
GaCl3 Gallium trichloride rClGa 2.180 2.113 -0.067
GaAs Gallium arsenide rGaAs 2.530 2.464 -0.066
C4H8O2 Ethyl acetate rCO 1.448 1.513 0.065
ClOOCl Dichlorine dioxide rOO 1.426 1.367 -0.058
C2H2+ acetylene cation rCC 1.253 1.310 0.058
As4 Arsenic tetramer rAsAs 2.435 2.380 -0.055
CH3CHNOH Acetaldoxime rCC 1.550 1.495 -0.055
CFCl chlorofluoromethylene rCCl 1.714 1.769 0.055
85 molecules.