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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 CCD/Def2TZVPP

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C4H6 1-Methylcyclopropene rCH 1.085 4.202 3.117
C4H6 1-Methylcyclopropene rCH 1.087 3.413 2.326
C4H6 1-Methylcyclopropene rCC 1.476 2.253 0.777
C4H6 1-Methylcyclopropene rCH 1.087 1.823 0.736
CH3CH2SH ethanethiol rCH 1.095 1.823 0.728
CH3CH2SH ethanethiol rCH 1.095 1.819 0.724
S4 Sulfur tetramer rSS 2.155 2.854 0.699
C4H6 1-Methylcyclopropene rCH 1.098 1.772 0.674
C4H6 1-Methylcyclopropene rCH 1.098 1.756 0.658
ONNO NO dimer rNN 2.236 1.688 -0.548
C4H10O Methyl propyl ether rCC 1.530 1.091 -0.439
C4H6 1-Methylcyclopropene rCH 1.070 1.508 0.438
CH3CH2SH ethanethiol rCH 1.089 1.523 0.434
CH3CH2SH ethanethiol rCH 1.089 1.522 0.433
CH3CH2SH ethanethiol rCH 1.092 1.523 0.431
CH3CH2SH ethanethiol rCH 1.092 1.522 0.430
C4H6 1-Methylcyclopropene rCC 1.515 1.087 -0.428
C2H4F2 1,2-difluoroethane rCH 1.093 1.514 0.421
C2H4F2 1,2-difluoroethane rCH 1.093 1.503 0.410
CH2CHCH2F Allyl Fluoride rHC 1.130 1.496 0.366
CH2CHCH2F Allyl Fluoride rHC 1.130 1.494 0.364
Ar2 Argon diatomic rArAr 3.758 4.113 0.355
C3H3NO Isoxazole rCH 1.075 1.424 0.349
S4 Sulfur tetramer rSS 2.155 2.501 0.346
C4H10O Methyl propyl ether rCH 1.099 1.405 0.306
CH3CH2SH ethanethiol rCS 1.820 1.522 -0.298
CH3CH2SH ethanethiol rCS 1.820 1.523 -0.297
CH3CH2SH ethanethiol rCC 1.528 1.823 0.295
CH3CH2SH ethanethiol rCC 1.528 1.819 0.291
Si2H2 disilyne rSiSi 2.215 1.972 -0.243
C2H2+ acetylene cation rCH 1.077 1.311 0.234
S4 Sulfur tetramer rSS 1.898 2.111 0.213
C4H6 1-Methylcyclopropene rCC 1.300 1.510 0.210
Si2H2 disilyne rSiH 1.668 1.459 -0.209
Si2H2 disilyne rSiH 1.668 1.485 -0.183
S3 Sulfur trimer rSS 1.917 2.078 0.161
Si2H2 disilyne rSiSi 2.215 2.095 -0.120
KOH Potassium hydroxide rOK 2.212 2.323 0.112
N2 Nitrogen diatomic rNN 1.098 1.205 0.107
N2 Nitrogen diatomic rNN 1.098 1.205 0.107
Na2 Sodium diatomic rNaNa 3.079 3.185 0.106
Si2H2 disilyne rSiSi 2.215 2.110 -0.105
N2O4 Dinitrogen tetroxide rNN 1.782 1.682 -0.100
S4 Sulfur tetramer rSS 2.155 2.056 -0.099
SiP Silicon monophosphide rSiP 2.078 1.981 -0.096
KH Potassium hydride rKH 2.243 2.322 0.080
CaBr Calcium monobromide rCaBr 2.594 2.672 0.078
NaLi lithium sodium rLiNa 2.889 2.964 0.075
CaO Calcium monoxide rOCa 1.822 1.891 0.069
PS phosphorus sulfide rPS 1.900 1.834 -0.066
GaCl3 Gallium trichloride rClGa 2.180 2.114 -0.066
TeO2 Tellurium Dioxide rOTe 1.830 1.769 -0.061
C2H2+ acetylene cation rCC 1.253 1.308 0.055
HCF Fluoromethylene rCH 1.138 1.083 -0.055
CaS Calcium sulfide rSCa 2.318 2.372 0.054
C3H3NO Isoxazole rCC 1.356 1.303 -0.053
CaC Calcium monocarbide rCCa 2.302 2.354 0.052
FNO Nitrosyl fluoride rNF 1.512 1.460 -0.052
CaBr2 Calcium dibromide rCaBr 2.616 2.667 0.051
59 molecules.