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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

MP2/6-31G(2df,p)


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 0.0000 0.0000 1.2759   0.0000 1.2759 0.0000
C2 0.0000 0.0000 0.0584   0.0000 0.0584 0.0000
C3 0.0000 1.2894 -0.7412   1.2894 -0.7412 0.0000
C4 0.0000 -1.2894 -0.7412   -1.2894 -0.7412 0.0000
C5 0.0000 2.5273 0.1434   2.5273 0.1434 0.0000
C6 0.0000 -2.5273 0.1434   -2.5273 0.1434 0.0000
H7 0.8710 1.2728 -1.4053   1.2728 -1.4053 0.8710
H8 -0.8710 1.2728 -1.4053   1.2728 -1.4053 -0.8710
H9 -0.8710 -1.2728 -1.4053   -1.2728 -1.4053 -0.8710
H10 0.8710 -1.2728 -1.4053   -1.2728 -1.4053 0.8710
H11 0.0000 3.4359 -0.4595   3.4359 -0.4595 0.0000
H12 -0.8774 2.5376 0.7893   2.5376 0.7893 -0.8774
H13 0.8774 2.5376 0.7893   2.5376 0.7893 0.8774
H14 0.0000 -3.4359 -0.4595   -3.4359 -0.4595 0.0000
H15 0.8774 -2.5376 0.7893   -2.5376 0.7893 0.8774
H16 -0.8774 -2.5376 0.7893   -2.5376 0.7893 -0.8774
Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
O1 1.2175 2.3940 2.3940 2.7695 2.7695 3.0932 3.0932 3.0932 3.0932 3.8493 2.7287 2.7287 3.8493 2.7287 2.7287
C2 1.2175 1.5172 1.5172 2.5287 2.5287 2.1263 2.1263 2.1263 2.1263 3.4747 2.7827 2.7827 3.4747 2.7827 2.7827
C3 2.3940 1.5172 2.5789 1.5215 3.9179 1.0955 1.0955 2.7866 2.7866 2.1649 2.1611 2.1611 4.7337 4.2141 4.2141
C4 2.3940 1.5172 2.5789 3.9179 1.5215 2.7866 2.7866 1.0955 1.0955 4.7337 4.2141 4.2141 2.1649 2.1611 2.1611
C5 2.7695 2.5287 1.5215 3.9179 5.0546 2.1751 2.1751 4.1950 4.1950 1.0904 1.0896 1.0896 5.9936 5.1808 5.1808
C6 2.7695 2.5287 3.9179 1.5215 5.0546 4.1950 4.1950 2.1751 2.1751 5.9936 5.1808 5.1808 1.0904 1.0896 1.0896
H7 3.0932 2.1263 1.0955 2.7866 2.1751 4.1950 1.7421 3.0847 2.5457 2.5164 3.0778 2.5330 4.8811 4.3973 4.7321
H8 3.0932 2.1263 1.0955 2.7866 2.1751 4.1950 1.7421 2.5457 3.0847 2.5164 2.5330 3.0778 4.8811 4.7321 4.3973
H9 3.0932 2.1263 2.7866 1.0955 4.1950 2.1751 3.0847 2.5457 1.7421 4.8811 4.3973 4.7321 2.5164 3.0778 2.5330
H10 3.0932 2.1263 2.7866 1.0955 4.1950 2.1751 2.5457 3.0847 1.7421 4.8811 4.7321 4.3973 2.5164 2.5330 3.0778
H11 3.8493 3.4747 2.1649 4.7337 1.0904 5.9936 2.5164 2.5164 4.8811 4.8811 1.7709 1.7709 6.8718 6.1654 6.1654
H12 2.7287 2.7827 2.1611 4.2141 1.0896 5.1808 3.0778 2.5330 4.3973 4.7321 1.7709 1.7548 6.1654 5.3700 5.0752
H13 2.7287 2.7827 2.1611 4.2141 1.0896 5.1808 2.5330 3.0778 4.7321 4.3973 1.7709 1.7548 6.1654 5.0752 5.3700
H14 3.8493 3.4747 4.7337 2.1649 5.9936 1.0904 4.8811 4.8811 2.5164 2.5164 6.8718 6.1654 6.1654 1.7709 1.7709
H15 2.7287 2.7827 4.2141 2.1611 5.1808 1.0896 4.3973 4.7321 3.0778 2.5330 6.1654 5.3700 5.0752 1.7709 1.7548
H16 2.7287 2.7827 4.2141 2.1611 5.1808 1.0896 4.7321 4.3973 2.5330 3.0778 6.1654 5.0752 5.3700 1.7709 1.7548
Maximum atom distance is 6.8718Å 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 121.804 O1 C2 C4 121.804
C2 C3 C5 112.647 C2 C4 C6 112.647
C3 C2 C4 116.392
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C3 H7 107.857 C2 C3 H8 107.857
C2 C4 H9 107.857 C2 C4 H10 107.857
C3 C5 H11 110.886 C3 C5 H12 110.632
C3 C5 H13 110.632 C4 C6 H14 110.886
C4 C6 H15 110.632 C4 C6 H16 110.632
C5 C3 H7 111.395 C5 C3 H8 111.395
C6 C4 H9 111.395 C6 C4 H10 111.395
H7 C3 H8 105.334 H9 C4 H10 105.334
H11 C5 H12 108.657 H11 C5 H13 108.657
H12 C5 H13 107.272 H14 C6 H15 108.657
H14 C6 H16 108.657 H15 C6 H16 107.272

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