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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/Def2TZVPP

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C4H6 1-Methylcyclopropene rCH 1.085 4.201 3.116
C4H6 1-Methylcyclopropene rCH 1.087 3.411 2.324
C4H6 1-Methylcyclopropene rCC 1.476 2.253 0.777
C4H6 1-Methylcyclopropene rCH 1.087 1.822 0.735
CH3CH2SH ethanethiol rCH 1.095 1.828 0.733
CH3CH2SH ethanethiol rCH 1.095 1.825 0.730
S4 Sulfur tetramer rSS 2.155 2.861 0.706
C4H6 1-Methylcyclopropene rCH 1.098 1.771 0.673
C4H6 1-Methylcyclopropene rCH 1.098 1.754 0.656
C4H10O Methyl propyl ether rCC 1.530 1.090 -0.440
C4H6 1-Methylcyclopropene rCH 1.070 1.507 0.437
CH3CH2SH ethanethiol rCH 1.089 1.522 0.433
CH3CH2SH ethanethiol rCH 1.089 1.520 0.431
CH3CH2SH ethanethiol rCH 1.092 1.522 0.430
S4 Sulfur tetramer rSS 2.155 2.585 0.430
S4 Sulfur tetramer rSS 2.155 2.584 0.429
CH3CH2SH ethanethiol rCH 1.092 1.520 0.428
C4H6 1-Methylcyclopropene rCC 1.515 1.087 -0.428
C2H4F2 1,2-difluoroethane rCH 1.093 1.513 0.420
C2H4F2 1,2-difluoroethane rCH 1.093 1.501 0.408
Ar2 Argon diatomic rArAr 3.758 4.131 0.373
CH2CHCH2F Allyl Fluoride rHC 1.130 1.492 0.362
CH2CHCH2F Allyl Fluoride rHC 1.130 1.490 0.360
ONNO NO dimer rNN 2.236 1.890 -0.346
C3H3NO Isoxazole rCH 1.075 1.418 0.343
C4H10O Methyl propyl ether rCH 1.099 1.410 0.311
CH3CH2SH ethanethiol rCC 1.528 1.828 0.300
CH3CH2SH ethanethiol rCS 1.820 1.520 -0.300
CH3CH2SH ethanethiol rCS 1.820 1.522 -0.298
CH3CH2SH ethanethiol rCC 1.528 1.825 0.297
Si2H2 disilyne rSiSi 2.215 1.975 -0.241
C2H2+ acetylene cation rCH 1.077 1.315 0.239
S4 Sulfur tetramer rSS 1.898 2.119 0.221
Si2H2 disilyne rSiH 1.668 1.457 -0.211
C4H6 1-Methylcyclopropene rCC 1.300 1.508 0.208
Si2H2 disilyne rSiH 1.668 1.485 -0.183
S3 Sulfur trimer rSS 1.917 2.084 0.167
N2 Nitrogen diatomic rNN 1.213 1.099 -0.114
N2 Nitrogen diatomic rNN 1.213 1.099 -0.114
N2 Nitrogen diatomic rNN 1.098 1.211 0.114
N2 Nitrogen diatomic rNN 1.098 1.211 0.114
Si2H2 disilyne rSiSi 2.215 2.102 -0.113
Si2H2 disilyne rSiSi 2.215 2.116 -0.099
SiP Silicon monophosphide rSiP 2.078 1.987 -0.091
C4H8O2 Ethyl acetate rCO 1.448 1.510 0.062
GaCl3 Gallium trichloride rClGa 2.180 2.120 -0.060
HCF Fluoromethylene rCH 1.138 1.085 -0.053
C2H2+ acetylene cation rCC 1.253 1.306 0.053
CaO Calcium monoxide rOCa 1.822 1.873 0.051
KOH Potassium hydroxide rOK 2.212 2.262 0.050
50 molecules.