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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

PBEPBEultrafine/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 1.2917   1.2917 0.0000 0.0000
C2 0.0000 0.0000 0.0655   0.0655 0.0000 0.0000
C3 0.0000 1.3002 -0.7359   -0.7359 0.0000 1.3002
C4 0.0000 -1.3002 -0.7359   -0.7359 0.0000 -1.3002
C5 0.0000 2.5551 0.1324   0.1324 0.0000 2.5551
C6 0.0000 -2.5551 0.1324   0.1324 0.0000 -2.5551
H7 0.8802 1.2767 -1.4182   -1.4182 0.8802 1.2767
H8 -0.8802 1.2767 -1.4182   -1.4182 -0.8802 1.2767
H9 -0.8802 -1.2767 -1.4182   -1.4182 -0.8802 -1.2767
H10 0.8802 -1.2767 -1.4182   -1.4182 0.8802 -1.2767
H11 0.0000 3.4707 -0.4907   -0.4907 0.0000 3.4707
H12 -0.8893 2.5793 0.7922   0.7922 -0.8893 2.5793
H13 0.8893 2.5793 0.7922   0.7922 0.8893 2.5793
H14 0.0000 -3.4707 -0.4907   -0.4907 0.0000 -3.4707
H15 0.8893 -2.5793 0.7922   0.7922 0.8893 -2.5793
H16 -0.8893 -2.5793 0.7922   0.7922 -0.8893 -2.5793
Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
O1 1.2263 2.4087 2.4087 2.8058 2.8058 3.1222 3.1222 3.1222 3.1222 3.9017 2.7737 2.7737 3.9017 2.7737 2.7737
C2 1.2263 1.5273 1.5273 2.5560 2.5560 2.1461 2.1461 2.1461 2.1461 3.5150 2.8235 2.8235 3.5150 2.8235 2.8235
C3 2.4087 1.5273 2.6004 1.5260 3.9519 1.1139 1.1139 2.8072 2.8072 2.1843 2.1822 2.1822 4.7772 4.2634 4.2634
C4 2.4087 1.5273 2.6004 3.9519 1.5260 2.8072 2.8072 1.1139 1.1139 4.7772 4.2634 4.2634 2.1843 2.1822 2.1822
C5 2.8058 2.5560 1.5260 3.9519 5.1102 2.1939 2.1939 4.2263 4.2263 1.1076 1.1076 1.1076 6.0580 5.2525 5.2525
C6 2.8058 2.5560 3.9519 1.5260 5.1102 4.2263 4.2263 2.1939 2.1939 6.0580 5.2525 5.2525 1.1076 1.1076 1.1076
H7 3.1222 2.1461 1.1139 2.8072 2.1939 4.2263 1.7604 3.1014 2.5534 2.5394 3.1167 2.5657 4.9166 4.4446 4.7839
H8 3.1222 2.1461 1.1139 2.8072 2.1939 4.2263 1.7604 2.5534 3.1014 2.5394 2.5657 3.1167 4.9166 4.7839 4.4446
H9 3.1222 2.1461 2.8072 1.1139 4.2263 2.1939 3.1014 2.5534 1.7604 4.9166 4.4446 4.7839 2.5394 3.1167 2.5657
H10 3.1222 2.1461 2.8072 1.1139 4.2263 2.1939 2.5534 3.1014 1.7604 4.9166 4.7839 4.4446 2.5394 2.5657 3.1167
H11 3.9017 3.5150 2.1843 4.7772 1.1076 6.0580 2.5394 2.5394 4.9166 4.9166 1.7976 1.7976 6.9415 6.2482 6.2482
H12 2.7737 2.8235 2.1822 4.2634 1.1076 5.2525 3.1167 2.5657 4.4446 4.7839 1.7976 1.7785 6.2482 5.4566 5.1587
H13 2.7737 2.8235 2.1822 4.2634 1.1076 5.2525 2.5657 3.1167 4.7839 4.4446 1.7976 1.7785 6.2482 5.1587 5.4566
H14 3.9017 3.5150 4.7772 2.1843 6.0580 1.1076 4.9166 4.9166 2.5394 2.5394 6.9415 6.2482 6.2482 1.7976 1.7976
H15 2.7737 2.8235 4.2634 2.1822 5.2525 1.1076 4.4446 4.7839 3.1167 2.5657 6.2482 5.4566 5.1587 1.7976 1.7785
H16 2.7737 2.8235 4.2634 2.1822 5.2525 1.1076 4.7839 4.4446 2.5657 3.1167 6.2482 5.1587 5.4566 1.7976 1.7785
Maximum atom distance is 6.9415Å 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 121.647 O1 C2 C4 121.647
C2 C3 C5 113.672 C2 C4 C6 113.672
C3 C2 C4 116.705
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C3 H7 107.664 C2 C3 H8 107.664
C2 C4 H9 107.664 C2 C4 H10 107.664
C3 C5 H11 111.081 C3 C5 H12 110.913
C3 C5 H13 110.913 C4 C6 H14 111.081
C4 C6 H15 110.913 C4 C6 H16 110.913
C5 C3 H7 111.459 C5 C3 H8 111.459
C6 C4 H9 111.459 C6 C4 H10 111.459
H7 C3 H8 104.407 H9 C4 H10 104.407
H11 C5 H12 108.487 H11 C5 H13 108.487
H12 C5 H13 106.816 H14 C6 H15 108.487
H14 C6 H16 108.487 H15 C6 H16 106.816

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