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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/3-21G


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 0.0000 0.0000 1.2704   1.2704 0.0000 0.0000
C2 0.0000 0.0000 0.0589   0.0589 0.0000 0.0000
C3 0.0000 1.2866 -0.7480   -0.7480 0.0000 1.2866
C4 0.0000 -1.2866 -0.7480   -0.7480 0.0000 -1.2866
C5 0.0000 2.5302 0.1495   0.1495 0.0000 2.5302
C6 0.0000 -2.5302 0.1495   0.1495 0.0000 -2.5302
H7 0.8715 1.2813 -1.3970   -1.3970 0.8715 1.2813
H8 -0.8715 1.2813 -1.3970   -1.3970 -0.8715 1.2813
H9 -0.8715 -1.2813 -1.3970   -1.3970 -0.8715 -1.2813
H10 0.8715 -1.2813 -1.3970   -1.3970 0.8715 -1.2813
H11 0.0000 3.4329 -0.4494   -0.4494 0.0000 3.4329
H12 -0.8738 2.5357 0.7879   0.7879 -0.8738 2.5357
H13 0.8738 2.5357 0.7879   0.7879 0.8738 2.5357
H14 0.0000 -3.4329 -0.4494   -0.4494 0.0000 -3.4329
H15 0.8738 -2.5357 0.7879   0.7879 0.8738 -2.5357
H16 -0.8738 -2.5357 0.7879   0.7879 -0.8738 -2.5357
Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
O1 1.2115 2.3935 2.3935 2.7674 2.7674 3.0848 3.0848 3.0848 3.0848 3.8396 2.7251 2.7251 3.8396 2.7251 2.7251
C2 1.2115 1.5186 1.5186 2.5319 2.5319 2.1262 2.1262 2.1262 2.1262 3.4704 2.7794 2.7794 3.4704 2.7794 2.7794
C3 2.3935 1.5186 2.5731 1.5337 3.9209 1.0866 1.0866 2.7883 2.7883 2.1670 2.1640 2.1640 4.7289 4.2110 4.2110
C4 2.3935 1.5186 2.5731 3.9209 1.5337 2.7883 2.7883 1.0866 1.0866 4.7289 4.2110 4.2110 2.1670 2.1640 2.1640
C5 2.7674 2.5319 1.5337 3.9209 5.0605 2.1705 2.1705 4.2047 4.2047 1.0833 1.0821 1.0821 5.9932 5.1803 5.1803
C6 2.7674 2.5319 3.9209 1.5337 5.0605 4.2047 4.2047 2.1705 2.1705 5.9932 5.1803 5.1803 1.0833 1.0821 1.0821
H7 3.0848 2.1262 1.0866 2.7883 2.1705 4.2047 1.7430 3.0992 2.5627 2.5073 3.0648 2.5194 4.8869 4.3982 4.7318
H8 3.0848 2.1262 1.0866 2.7883 2.1705 4.2047 1.7430 2.5627 3.0992 2.5073 2.5194 3.0648 4.8869 4.7318 4.3982
H9 3.0848 2.1262 2.7883 1.0866 4.2047 2.1705 3.0992 2.5627 1.7430 4.8869 4.3982 4.7318 2.5073 3.0648 2.5194
H10 3.0848 2.1262 2.7883 1.0866 4.2047 2.1705 2.5627 3.0992 1.7430 4.8869 4.7318 4.3982 2.5073 2.5194 3.0648
H11 3.8396 3.4704 2.1670 4.7289 1.0833 5.9932 2.5073 2.5073 4.8869 4.8869 1.7605 1.7605 6.8659 6.1579 6.1579
H12 2.7251 2.7794 2.1640 4.2110 1.0821 5.1803 3.0648 2.5194 4.3982 4.7318 1.7605 1.7475 6.1579 5.3641 5.0715
H13 2.7251 2.7794 2.1640 4.2110 1.0821 5.1803 2.5194 3.0648 4.7318 4.3982 1.7605 1.7475 6.1579 5.0715 5.3641
H14 3.8396 3.4704 4.7289 2.1670 5.9932 1.0833 4.8869 4.8869 2.5073 2.5073 6.8659 6.1579 6.1579 1.7605 1.7605
H15 2.7251 2.7794 4.2110 2.1640 5.1803 1.0821 4.3982 4.7318 3.0648 2.5194 6.1579 5.3641 5.0715 1.7605 1.7475
H16 2.7251 2.7794 4.2110 2.1640 5.1803 1.0821 4.7318 4.3982 2.5194 3.0648 6.1579 5.0715 5.3641 1.7605 1.7475
Maximum atom distance is 6.8659Å 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 122.093 O1 C2 C4 122.093
C2 C3 C5 112.091 C2 C4 C6 112.091
C3 C2 C4 115.814
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C3 H7 108.255 C2 C3 H8 108.255
C2 C4 H9 108.255 C2 C4 H10 108.255
C3 C5 H11 110.619 C3 C5 H12 110.446
C3 C5 H13 110.446 C4 C6 H14 110.619
C4 C6 H15 110.446 C4 C6 H16 110.446
C5 C3 H7 110.697 C5 C3 H8 110.697
C6 C4 H9 110.697 C6 C4 H10 110.697
H7 C3 H8 106.647 H9 C4 H10 106.647
H11 C5 H12 108.778 H11 C5 H13 108.778
H12 C5 H13 107.697 H14 C6 H15 108.778
H14 C6 H16 108.778 H15 C6 H16 107.697

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