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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

CCD/6-31G


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 0.0000 0.0000 1.3034   1.3034 0.0000 0.0000
C2 0.0000 0.0000 0.0533   0.0533 0.0000 0.0000
C3 0.0000 1.3067 -0.7462   -0.7462 0.0000 1.3067
C4 0.0000 -1.3067 -0.7462   -0.7462 0.0000 -1.3067
C5 0.0000 2.5716 0.1399   0.1399 0.0000 2.5716
C6 0.0000 -2.5716 0.1399   0.1399 0.0000 -2.5716
H7 0.8827 1.2997 -1.4142   -1.4142 0.8827 1.2997
H8 -0.8827 1.2997 -1.4142   -1.4142 -0.8827 1.2997
H9 -0.8827 -1.2997 -1.4142   -1.4142 -0.8827 -1.2997
H10 0.8827 -1.2997 -1.4142   -1.4142 0.8827 -1.2997
H11 0.0000 3.4778 -0.4872   -0.4872 0.0000 3.4778
H12 -0.8882 2.5934 0.7897   0.7897 -0.8882 2.5934
H13 0.8882 2.5934 0.7897   0.7897 0.8882 2.5934
H14 0.0000 -3.4778 -0.4872   -0.4872 0.0000 -3.4778
H15 0.8882 -2.5934 0.7897   0.7897 0.8882 -2.5934
H16 -0.8882 -2.5934 0.7897   0.7897 -0.8882 -2.5934
Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
O1 1.2501 2.4307 2.4307 2.8225 2.8225 3.1390 3.1390 3.1390 3.1390 3.9117 2.7890 2.7890 3.9117 2.7890 2.7890
C2 1.2501 1.5319 1.5319 2.5730 2.5730 2.1498 2.1498 2.1498 2.1498 3.5196 2.8385 2.8385 3.5196 2.8385 2.8385
C3 2.4307 1.5319 2.6134 1.5444 3.9782 1.1069 1.1069 2.8317 2.8317 2.1865 2.1917 2.1917 4.7915 4.2847 4.2847
C4 2.4307 1.5319 2.6134 3.9782 1.5444 2.8317 2.8317 1.1069 1.1069 4.7915 4.2847 4.2847 2.1865 2.1917 2.1917
C5 2.8225 2.5730 1.5444 3.9782 5.1431 2.1936 2.1936 4.2639 4.2639 1.1021 1.1007 1.1007 6.0818 5.2809 5.2809
C6 2.8225 2.5730 3.9782 1.5444 5.1431 4.2639 4.2639 2.1936 2.1936 6.0818 5.2809 5.2809 1.1021 1.1007 1.1007
H7 3.1390 2.1498 1.1069 2.8317 2.1936 4.2639 1.7653 3.1422 2.5994 2.5264 3.1091 2.5555 4.9460 4.4736 4.8114
H8 3.1390 2.1498 1.1069 2.8317 2.1936 4.2639 1.7653 2.5994 3.1422 2.5264 2.5555 3.1091 4.9460 4.8114 4.4736
H9 3.1390 2.1498 2.8317 1.1069 4.2639 2.1936 3.1422 2.5994 1.7653 4.9460 4.4736 4.8114 2.5264 3.1091 2.5555
H10 3.1390 2.1498 2.8317 1.1069 4.2639 2.1936 2.5994 3.1422 1.7653 4.9460 4.8114 4.4736 2.5264 2.5555 3.1091
H11 3.9117 3.5196 2.1865 4.7915 1.1021 6.0818 2.5264 2.5264 4.9460 4.9460 1.7893 1.7893 6.9557 6.2673 6.2673
H12 2.7890 2.8385 2.1917 4.2847 1.1007 5.2809 3.1091 2.5555 4.4736 4.8114 1.7893 1.7764 6.2673 5.4826 5.1868
H13 2.7890 2.8385 2.1917 4.2847 1.1007 5.2809 2.5555 3.1091 4.8114 4.4736 1.7893 1.7764 6.2673 5.1868 5.4826
H14 3.9117 3.5196 4.7915 2.1865 6.0818 1.1021 4.9460 4.9460 2.5264 2.5264 6.9557 6.2673 6.2673 1.7893 1.7893
H15 2.7890 2.8385 4.2847 2.1917 5.2809 1.1007 4.4736 4.8114 3.1091 2.5555 6.2673 5.4826 5.1868 1.7893 1.7764
H16 2.7890 2.8385 4.2847 2.1917 5.2809 1.1007 4.8114 4.4736 2.5555 3.1091 6.2673 5.1868 5.4826 1.7893 1.7764
Maximum atom distance is 6.9557Å 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 121.461 O1 C2 C4 121.461
C2 C3 C5 113.524 C2 C4 C6 113.524
C3 C2 C4 117.078
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C3 H7 108.033 C2 C3 H8 108.033
C2 C4 H9 108.033 C2 C4 H10 108.033
C3 C5 H11 110.303 C3 C5 H12 110.791
C3 C5 H13 110.791 C4 C6 H14 110.303
C4 C6 H15 110.791 C4 C6 H16 110.791
C5 C3 H7 110.572 C5 C3 H8 110.572
C6 C4 H9 110.572 C6 C4 H10 110.572
H7 C3 H8 105.765 H9 C4 H10 105.765
H11 C5 H12 108.640 H11 C5 H13 108.640
H12 C5 H13 107.592 H14 C6 H15 108.640
H14 C6 H16 108.640 H15 C6 H16 107.592

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