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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

CISD/cc-pVDZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 0.0000 0.0000 1.2712   1.2712 0.0000 0.0000
C2 0.0000 0.0000 0.0673   0.0673 0.0000 0.0000
C3 0.0000 1.2901 -0.7328   -0.7328 0.0000 1.2901
C4 0.0000 -1.2901 -0.7328   -0.7328 0.0000 -1.2901
C5 0.0000 2.5377 0.1370   0.1370 0.0000 2.5377
C6 0.0000 -2.5377 0.1370   0.1370 0.0000 -2.5377
H7 0.8740 1.2715 -1.3990   -1.3990 0.8740 1.2715
H8 -0.8740 1.2715 -1.3990   -1.3990 -0.8740 1.2715
H9 -0.8740 -1.2715 -1.3990   -1.3990 -0.8740 -1.2715
H10 0.8740 -1.2715 -1.3990   -1.3990 0.8740 -1.2715
H11 0.0000 3.4403 -0.4832   -0.4832 0.0000 3.4403
H12 -0.8816 2.5600 0.7848   0.7848 -0.8816 2.5600
H13 0.8816 2.5600 0.7848   0.7848 0.8816 2.5600
H14 0.0000 -3.4403 -0.4832   -0.4832 0.0000 -3.4403
H15 0.8816 -2.5600 0.7848   0.7848 0.8816 -2.5600
H16 -0.8816 -2.5600 0.7848   0.7848 -0.8816 -2.5600
Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
O1 1.2039 2.3834 2.3834 2.7796 2.7796 3.0839 3.0839 3.0839 3.0839 3.8618 2.7509 2.7509 3.8618 2.7509 2.7509
C2 1.2039 1.5181 1.5181 2.5387 2.5387 2.1285 2.1285 2.1285 2.1285 3.4840 2.8011 2.8011 3.4840 2.8011 2.8011
C3 2.3834 1.5181 2.5803 1.5209 3.9254 1.0991 1.0991 2.7874 2.7874 2.1646 2.1664 2.1664 4.7370 4.2314 4.2314
C4 2.3834 1.5181 2.5803 3.9254 1.5209 2.7874 2.7874 1.0991 1.0991 4.7370 4.2314 4.2314 2.1646 2.1664 2.1664
C5 2.7796 2.5387 1.5209 3.9254 5.0755 2.1741 2.1741 4.1992 4.1992 1.0951 1.0943 1.0943 6.0101 5.2138 5.2138
C6 2.7796 2.5387 3.9254 1.5209 5.0755 4.1992 4.1992 2.1741 2.1741 6.0101 5.2138 5.2138 1.0951 1.0943 1.0943
H7 3.0839 2.1285 1.0991 2.7874 2.1741 4.1992 1.7480 3.0858 2.5429 2.5112 3.0841 2.5357 4.8788 4.4102 4.7468
H8 3.0839 2.1285 1.0991 2.7874 2.1741 4.1992 1.7480 2.5429 3.0858 2.5112 2.5357 3.0841 4.8788 4.7468 4.4102
H9 3.0839 2.1285 2.7874 1.0991 4.1992 2.1741 3.0858 2.5429 1.7480 4.8788 4.4102 4.7468 2.5112 3.0841 2.5357
H10 3.0839 2.1285 2.7874 1.0991 4.1992 2.1741 2.5429 3.0858 1.7480 4.8788 4.7468 4.4102 2.5112 2.5357 3.0841
H11 3.8618 3.4840 2.1646 4.7370 1.0951 6.0101 2.5112 2.5112 4.8788 4.8788 1.7776 1.7776 6.8805 6.1959 6.1959
H12 2.7509 2.8011 2.1664 4.2314 1.0943 5.2138 3.0841 2.5357 4.4102 4.7468 1.7776 1.7632 6.1959 5.4152 5.1201
H13 2.7509 2.8011 2.1664 4.2314 1.0943 5.2138 2.5357 3.0841 4.7468 4.4102 1.7776 1.7632 6.1959 5.1201 5.4152
H14 3.8618 3.4840 4.7370 2.1646 6.0101 1.0951 4.8788 4.8788 2.5112 2.5112 6.8805 6.1959 6.1959 1.7776 1.7776
H15 2.7509 2.8011 4.2314 2.1664 5.2138 1.0943 4.4102 4.7468 3.0841 2.5357 6.1959 5.4152 5.1201 1.7776 1.7632
H16 2.7509 2.8011 4.2314 2.1664 5.2138 1.0943 4.7468 4.4102 2.5357 3.0841 6.1959 5.1201 5.4152 1.7776 1.7632
Maximum atom distance is 6.8805Å 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 121.806 O1 C2 C4 121.806
C2 C3 C5 113.308 C2 C4 C6 113.308
C3 C2 C4 116.388
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C3 H7 107.760 C2 C3 H8 107.760
C2 C4 H9 107.760 C2 C4 H10 107.760
C3 C5 H11 110.617 C3 C5 H12 110.813
C3 C5 H13 110.813 C4 C6 H14 110.617
C4 C6 H15 110.813 C4 C6 H16 110.813
C5 C3 H7 111.137 C5 C3 H8 111.137
C6 C4 H9 111.137 C6 C4 H10 111.137
H7 C3 H8 105.346 H9 C4 H10 105.346
H11 C5 H12 108.572 H11 C5 H13 108.572
H12 C5 H13 107.351 H14 C6 H15 108.572
H14 C6 H16 108.572 H15 C6 H16 107.351

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