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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 B3LYPultrafine/6-31G(2df,p)

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 3.420 2.333
C4H6 1-Methylcyclopropene rCC 1.476 2.261 0.785
CH3CH2SH ethanethiol rCH 1.095 1.841 0.746
CH3CH2SH ethanethiol rCH 1.095 1.838 0.743
C4H6 1-Methylcyclopropene rCH 1.087 1.824 0.737
S4 Sulfur tetramer rSS 2.155 2.891 0.736
C4H6 1-Methylcyclopropene rCH 1.098 1.778 0.680
C4H6 1-Methylcyclopropene rCH 1.098 1.759 0.661
C4H6 1-Methylcyclopropene rCH 1.070 1.509 0.439
CH3CH2SH ethanethiol rCH 1.089 1.527 0.438
CH3CH2SH ethanethiol rCH 1.089 1.525 0.436
CH3CH2SH ethanethiol rCH 1.092 1.527 0.435
C4H10O Methyl propyl ether rCC 1.530 1.096 -0.434
CH3CH2SH ethanethiol rCH 1.092 1.525 0.433
C2H4F2 1,2-difluoroethane rCH 1.093 1.522 0.429
C4H6 1-Methylcyclopropene rCC 1.515 1.094 -0.421
C2H4F2 1,2-difluoroethane rCH 1.093 1.511 0.418
S4 Sulfur tetramer rSS 2.155 2.559 0.404
ONNO NO dimer rNN 2.236 1.853 -0.383
CH2CHCH2F Allyl Fluoride rHC 1.130 1.497 0.367
CH2CHCH2F Allyl Fluoride rHC 1.130 1.497 0.367
Ar2 Argon diatomic rArAr 3.758 4.106 0.348
C3H3NO Isoxazole rCH 1.075 1.422 0.347
CH3CH2SH ethanethiol rCC 1.528 1.841 0.313
CH3CH2SH ethanethiol rCC 1.528 1.838 0.310
C4H10O Methyl propyl ether rCH 1.099 1.405 0.306
CH3CH2SH ethanethiol rCS 1.820 1.525 -0.295
CH3CH2SH ethanethiol rCS 1.820 1.527 -0.293
Si2H2 disilyne rSiSi 2.215 1.966 -0.249
C2H2+ acetylene cation rCH 1.077 1.323 0.246
S4 Sulfur tetramer rSS 1.898 2.136 0.238
Si2H2 disilyne rSiH 1.668 1.460 -0.208
C4H6 1-Methylcyclopropene rCC 1.300 1.506 0.206
S3 Sulfur trimer rSS 1.917 2.099 0.182
Si2H2 disilyne rSiH 1.668 1.493 -0.175
CaO Calcium monoxide rOCa 1.822 1.962 0.140
CaS Calcium sulfide rSCa 2.318 2.436 0.118
N2 Nitrogen diatomic rNN 1.213 1.099 -0.114
N2 Nitrogen diatomic rNN 1.213 1.099 -0.114
N2 Nitrogen diatomic rNN 1.213 1.099 -0.114
N2 Nitrogen diatomic rNN 1.213 1.099 -0.114
Si2H2 disilyne rSiSi 2.215 2.103 -0.113
N2 Nitrogen diatomic rNN 1.098 1.207 0.109
N2 Nitrogen diatomic rNN 1.098 1.207 0.109
Si2H2 disilyne rSiSi 2.215 2.114 -0.101
SiP Silicon monophosphide rSiP 2.078 1.987 -0.090
CaC Calcium monocarbide rCCa 2.302 2.379 0.077
CaBr Calcium monobromide rCaBr 2.594 2.663 0.069
C4H8O2 Ethyl acetate rCO 1.448 1.517 0.069
He2+ helium diatomic cation rHeHe 1.081 1.147 0.066
Na2 Sodium diatomic rNaNa 3.079 3.015 -0.064
Na2 Sodium diatomic rNaNa 3.079 3.015 -0.064
ZnCN Zinc monocyanide rCZn 1.950 1.890 -0.060
Si2H2 disilyne rSiH 1.668 1.725 0.057
GaCl3 Gallium trichloride rClGa 2.180 2.124 -0.056
C2H2+ acetylene cation rCC 1.253 1.305 0.053
57 molecules.