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Geometry for C5H10O (3-Pentanone) 1A1 C2V

1910171554
InChI=1S/C5H10O/c1-3-5(6)4-2/h3-4H2,1-2H3 INChIKey=FDPIMTJIUBPUKL-UHFFFAOYSA-N

HF/SDD


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 0.0000 0.0000 1.2896   1.2896 0.0000 0.0000
C2 0.0000 0.0000 0.0653   0.0653 0.0000 0.0000
C3 0.0000 1.2934 -0.7339   -0.7339 0.0000 1.2934
C4 0.0000 -1.2934 -0.7339   -0.7339 0.0000 -1.2934
C5 0.0000 2.5586 0.1307   0.1307 0.0000 2.5586
C6 0.0000 -2.5586 0.1307   0.1307 0.0000 -2.5586
H7 0.8669 1.2813 -1.3891   -1.3891 0.8669 1.2813
H8 -0.8669 1.2813 -1.3891   -1.3891 -0.8669 1.2813
H9 -0.8669 -1.2813 -1.3891   -1.3891 -0.8669 -1.2813
H10 0.8669 -1.2813 -1.3891   -1.3891 0.8669 -1.2813
H11 0.0000 3.4422 -0.4979   -0.4979 0.0000 3.4422
H12 -0.8723 2.5915 0.7705   0.7705 -0.8723 2.5915
H13 0.8723 2.5915 0.7705   0.7705 0.8723 2.5915
H14 0.0000 -3.4422 -0.4979   -0.4979 0.0000 -3.4422
H15 0.8723 -2.5915 0.7705   0.7705 0.8723 -2.5915
H16 -0.8723 -2.5915 0.7705   0.7705 -0.8723 -2.5915
Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
O1 1.2244 2.4016 2.4016 2.8089 2.8089 3.0934 3.0934 3.0934 3.0934 3.8787 2.7833 2.7833 3.8787 2.7833 2.7833
C2 1.2244 1.5204 1.5204 2.5595 2.5595 2.1233 2.1233 2.1233 2.1233 3.4880 2.8239 2.8239 3.4880 2.8239 2.8239
C3 2.4016 1.5204 2.5868 1.5324 3.9479 1.0868 1.0868 2.7947 2.7947 2.1617 2.1700 2.1700 4.7415 4.2564 4.2564
C4 2.4016 1.5204 2.5868 3.9479 1.5324 2.7947 2.7947 1.0868 1.0868 4.7415 4.2564 4.2564 2.1617 2.1700 2.1700
C5 2.8089 2.5595 1.5324 3.9479 5.1173 2.1664 2.1664 4.2198 4.2198 1.0844 1.0823 1.0823 6.0337 5.2626 5.2626
C6 2.8089 2.5595 3.9479 1.5324 5.1173 4.2198 4.2198 2.1664 2.1664 6.0337 5.2626 5.2626 1.0844 1.0823 1.0823
H7 3.0934 2.1233 1.0868 2.7947 2.1664 4.2198 1.7339 3.0940 2.5626 2.4931 3.0669 2.5260 4.8844 4.4343 4.7632
H8 3.0934 2.1233 1.0868 2.7947 2.1664 4.2198 1.7339 2.5626 3.0940 2.4931 2.5260 3.0669 4.8844 4.7632 4.4343
H9 3.0934 2.1233 2.7947 1.0868 4.2198 2.1664 3.0940 2.5626 1.7339 4.8844 4.4343 4.7632 2.4931 3.0669 2.5260
H10 3.0934 2.1233 2.7947 1.0868 4.2198 2.1664 2.5626 3.0940 1.7339 4.8844 4.7632 4.4343 2.4931 2.5260 3.0669
H11 3.8787 3.4880 2.1617 4.7415 1.0844 6.0337 2.4931 2.4931 4.8844 4.8844 1.7588 1.7588 6.8844 6.2270 6.2270
H12 2.7833 2.8239 2.1700 4.2564 1.0823 5.2626 3.0669 2.5260 4.4343 4.7632 1.7588 1.7446 6.2270 5.4688 5.1831
H13 2.7833 2.8239 2.1700 4.2564 1.0823 5.2626 2.5260 3.0669 4.7632 4.4343 1.7588 1.7446 6.2270 5.1831 5.4688
H14 3.8787 3.4880 4.7415 2.1617 6.0337 1.0844 4.8844 4.8844 2.4931 2.4931 6.8844 6.2270 6.2270 1.7588 1.7588
H15 2.7833 2.8239 4.2564 2.1700 5.2626 1.0823 4.4343 4.7632 3.0669 2.5260 6.2270 5.4688 5.1831 1.7588 1.7446
H16 2.7833 2.8239 4.2564 2.1700 5.2626 1.0823 4.7632 4.4343 2.5260 3.0669 6.2270 5.1831 5.4688 1.7588 1.7446
Maximum atom distance is 6.8844Å between atoms H11 and H14.
picture of 3-Pentanone
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 C3 121.710 O1 C2 C4 121.710
C2 C3 C5 113.944 C2 C4 C6 113.944
C3 C2 C4 116.581
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C3 H7 107.905 C2 C3 H8 107.905
C2 C4 H9 107.905 C2 C4 H10 107.905
C3 C5 H11 110.222 C3 C5 H12 111.015
C3 C5 H13 111.015 C4 C6 H14 110.222
C4 C6 H15 111.015 C4 C6 H16 111.015
C5 C3 H7 110.450 C5 C3 H8 110.450
C6 C4 H9 110.450 C6 C4 H10 110.450
H7 C3 H8 105.822 H9 C4 H10 105.822
H11 C5 H12 108.537 H11 C5 H13 108.537
H12 C5 H13 107.416 H14 C6 H15 108.537
H14 C6 H16 108.537 H15 C6 H16 107.416

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.