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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 mPW1PW91/daug-cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C4H6 1-Methylcyclopropene rCH 1.085 4.218 3.133
C4H6 1-Methylcyclopropene rCH 1.087 3.420 2.333
C4H6 1-Methylcyclopropene rCC 1.476 2.263 0.787
C4H6 1-Methylcyclopropene rCH 1.087 1.833 0.746
CH3CH2SH ethanethiol rCH 1.095 1.835 0.740
CH3CH2SH ethanethiol rCH 1.095 1.831 0.736
S4 Sulfur tetramer rSS 2.155 2.883 0.728
Ar2 Argon diatomic rArAr 3.758 4.450 0.692
C4H6 1-Methylcyclopropene rCH 1.098 1.785 0.687
C4H6 1-Methylcyclopropene rCH 1.098 1.765 0.667
ONNO NO dimer rNN 2.236 1.761 -0.476
C4H6 1-Methylcyclopropene rCH 1.070 1.508 0.438
CH3CH2SH ethanethiol rCH 1.089 1.519 0.430
CH3CH2SH ethanethiol rCH 1.089 1.518 0.429
CH3CH2SH ethanethiol rCH 1.092 1.519 0.427
CH3CH2SH ethanethiol rCH 1.092 1.518 0.426
C2H4F2 1,2-difluoroethane rCH 1.093 1.514 0.421
C4H6 1-Methylcyclopropene rCC 1.515 1.097 -0.418
C2H4F2 1,2-difluoroethane rCH 1.093 1.501 0.408
S4 Sulfur tetramer rSS 2.155 2.534 0.379
CH2CHCH2F Allyl Fluoride rHC 1.130 1.490 0.360
CH2CHCH2F Allyl Fluoride rHC 1.130 1.490 0.360
C3H3NO Isoxazole rCH 1.075 1.422 0.347
CH3CH2SH ethanethiol rCC 1.528 1.835 0.307
CH3CH2SH ethanethiol rCC 1.528 1.831 0.303
CH3CH2SH ethanethiol rCS 1.820 1.518 -0.302
CH3CH2SH ethanethiol rCS 1.820 1.519 -0.301
C2H2+ acetylene cation rCH 1.077 1.326 0.249
S4 Sulfur tetramer rSS 1.898 2.136 0.238
Si2H2 disilyne rSiSi 2.215 1.977 -0.238
C4H6 1-Methylcyclopropene rCC 1.300 1.508 0.208
Si2H2 disilyne rSiH 1.668 1.470 -0.198
Si2H2 disilyne rSiH 1.668 1.503 -0.165
Si2H2 disilyne rSiSi 2.215 2.099 -0.116
N2 Nitrogen diatomic rNN 1.213 1.101 -0.112
N2 Nitrogen diatomic rNN 1.213 1.101 -0.112
N2 Nitrogen diatomic rNN 1.213 1.101 -0.112
N2 Nitrogen diatomic rNN 1.213 1.101 -0.112
N2 Nitrogen diatomic rNN 1.098 1.205 0.107
N2 Nitrogen diatomic rNN 1.098 1.205 0.107
Si2H2 disilyne rSiSi 2.215 2.120 -0.095
SiP Silicon monophosphide rSiP 2.078 1.993 -0.085
Si2H2 disilyne rSiH 1.668 1.742 0.074
AlBr Aluminum monobromide rAlBr 2.295 2.356 0.061
C4H8O2 Ethyl acetate rCO 1.448 1.509 0.061
C2H2+ acetylene cation rCC 1.253 1.312 0.059
SiF2 Silicon difluoride rFSi 1.590 1.647 0.057
PF2 Phosphorus difluoride rPF 1.579 1.634 0.055
SiH2F2 difluorosilane rSiF 1.576 1.630 0.054
SiH3F monofluorosilane rSiF 1.595 1.647 0.053
SF4 Sulfur tetrafluoride rSF 1.545 1.598 0.053
OClO Chlorine dioxide rClO 1.470 1.521 0.051
SiHF3 trifluorosilane rSiF 1.563 1.613 0.051
53 molecules.