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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 MP2/daug-cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C4H6 1-Methylcyclopropene rCH 1.085 4.210 3.125
C4H6 1-Methylcyclopropene rCH 1.087 3.409 2.322
C4H6 1-Methylcyclopropene rCC 1.476 2.252 0.776
C4H6 1-Methylcyclopropene rCH 1.087 1.827 0.740
CH3CH2SH ethanethiol rCH 1.095 1.823 0.728
CH3CH2SH ethanethiol rCH 1.095 1.821 0.726
S4 Sulfur tetramer rSS 2.155 2.845 0.690
C4H6 1-Methylcyclopropene rCH 1.098 1.773 0.675
C4H6 1-Methylcyclopropene rCH 1.098 1.756 0.658
S4 Sulfur tetramer rSS 2.155 2.608 0.453
S4 Sulfur tetramer rSS 2.155 2.608 0.453
C4H6 1-Methylcyclopropene rCH 1.070 1.509 0.439
CH3CH2SH ethanethiol rCH 1.089 1.521 0.432
CH3CH2SH ethanethiol rCH 1.089 1.518 0.429
CH3CH2SH ethanethiol rCH 1.092 1.521 0.429
C4H6 1-Methylcyclopropene rCC 1.515 1.087 -0.428
CH3CH2SH ethanethiol rCH 1.092 1.518 0.426
C2H4F2 1,2-difluoroethane rCH 1.093 1.512 0.419
C2H4F2 1,2-difluoroethane rCH 1.093 1.499 0.406
CH2CHCH2F Allyl Fluoride rHC 1.130 1.491 0.361
CH2CHCH2F Allyl Fluoride rHC 1.130 1.488 0.358
C3H3NO Isoxazole rCH 1.075 1.412 0.337
CH3CH2SH ethanethiol rCS 1.820 1.518 -0.302
CH3CH2SH ethanethiol rCS 1.820 1.521 -0.299
CH3CH2SH ethanethiol rCC 1.528 1.823 0.295
CH3CH2SH ethanethiol rCC 1.528 1.821 0.293
ONNO NO dimer rNN 2.236 1.975 -0.261
C2H2+ acetylene cation rCH 1.077 1.306 0.229
Si2H2 disilyne rSiSi 2.215 1.992 -0.223
S4 Sulfur tetramer rSS 1.898 2.115 0.217
C4H6 1-Methylcyclopropene rCC 1.300 1.511 0.211
Si2H2 disilyne rSiH 1.668 1.459 -0.209
Si2H2 disilyne rSiH 1.668 1.485 -0.183
N2 Nitrogen diatomic rNN 1.098 1.218 0.120
N2 Nitrogen diatomic rNN 1.098 1.218 0.120
Si2H2 disilyne rSiSi 2.215 2.102 -0.113
Na2 Sodium diatomic rNaNa 3.079 3.178 0.099
N2 Nitrogen diatomic rNN 1.213 1.114 -0.099
N2 Nitrogen diatomic rNN 1.213 1.114 -0.099
N2 Nitrogen diatomic rNN 1.213 1.114 -0.099
N2 Nitrogen diatomic rNN 1.213 1.114 -0.099
Si2H2 disilyne rSiSi 2.215 2.129 -0.087
NaLi lithium sodium rLiNa 2.889 2.974 0.085
SiP Silicon monophosphide rSiP 2.078 1.997 -0.080
C2H2+ acetylene cation rCC 1.253 1.321 0.068
C4H8O2 Ethyl acetate rCO 1.448 1.508 0.060
GaO Gallium monoxide rOGa 1.743 1.685 -0.058
BrO+ Bromine monoxide cation rOBr 1.635 1.579 -0.056
HCF Fluoromethylene rCH 1.138 1.082 -0.056
FNO Nitrosyl fluoride rNF 1.512 1.567 0.055
50 molecules.