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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*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 0.0000 0.0000 1.2901   1.2901 0.0000 0.0000
C2 0.0000 0.0000 0.0674   0.0674 0.0000 0.0000
C3 0.0000 1.2908 -0.7407   -0.7407 0.0000 1.2908
C4 0.0000 -1.2908 -0.7407   -0.7407 0.0000 -1.2908
C5 0.0000 2.5354 0.1356   0.1356 0.0000 2.5354
C6 0.0000 -2.5354 0.1356   0.1356 0.0000 -2.5354
H7 0.8741 1.2772 -1.4054   -1.4054 0.8741 1.2772
H8 -0.8741 1.2772 -1.4054   -1.4054 -0.8741 1.2772
H9 -0.8741 -1.2772 -1.4054   -1.4054 -0.8741 -1.2772
H10 0.8741 -1.2772 -1.4054   -1.4054 0.8741 -1.2772
H11 0.0000 3.4377 -0.4821   -0.4821 0.0000 3.4377
H12 -0.8812 2.5541 0.7804   0.7804 -0.8812 2.5541
H13 0.8812 2.5541 0.7804   0.7804 0.8812 2.5541
H14 0.0000 -3.4377 -0.4821   -0.4821 0.0000 -3.4377
H15 0.8812 -2.5541 0.7804   0.7804 0.8812 -2.5541
H16 -0.8812 -2.5541 0.7804   0.7804 -0.8812 -2.5541
Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
O1 1.2226 2.4063 2.4063 2.7859 2.7859 3.1082 3.1082 3.1082 3.1082 3.8676 2.7495 2.7495 3.8676 2.7495 2.7495
C2 1.2226 1.5229 1.5229 2.5363 2.5363 2.1364 2.1364 2.1364 2.1364 3.4813 2.7943 2.7943 3.4813 2.7943 2.7943
C3 2.4063 1.5229 2.5816 1.5221 3.9253 1.0982 1.0982 2.7929 2.7929 2.1624 2.1648 2.1648 4.7356 4.2277 4.2277
C4 2.4063 1.5229 2.5816 3.9253 1.5221 2.7929 2.7929 1.0982 1.0982 4.7356 4.2277 4.2277 2.1624 2.1648 2.1648
C5 2.7859 2.5363 1.5221 3.9253 5.0708 2.1730 2.1730 4.2041 4.2041 1.0935 1.0921 1.0921 6.0049 5.2053 5.2053
C6 2.7859 2.5363 3.9253 1.5221 5.0708 4.2041 4.2041 2.1730 2.1730 6.0049 5.2053 5.2053 1.0935 1.0921 1.0921
H7 3.1082 2.1364 1.0982 2.7929 2.1730 4.2041 1.7482 3.0953 2.5543 2.5069 3.0805 2.5315 4.8833 4.4109 4.7474
H8 3.1082 2.1364 1.0982 2.7929 2.1730 4.2041 1.7482 2.5543 3.0953 2.5069 2.5315 3.0805 4.8833 4.7474 4.4109
H9 3.1082 2.1364 2.7929 1.0982 4.2041 2.1730 3.0953 2.5543 1.7482 4.8833 4.4109 4.7474 2.5069 3.0805 2.5315
H10 3.1082 2.1364 2.7929 1.0982 4.2041 2.1730 2.5543 3.0953 1.7482 4.8833 4.7474 4.4109 2.5069 2.5315 3.0805
H11 3.8676 3.4813 2.1624 4.7356 1.0935 6.0049 2.5069 2.5069 4.8833 4.8833 1.7752 1.7752 6.8754 6.1865 6.1865
H12 2.7495 2.7943 2.1648 4.2277 1.0921 5.2053 3.0805 2.5315 4.4109 4.7474 1.7752 1.7625 6.1865 5.4037 5.1082
H13 2.7495 2.7943 2.1648 4.2277 1.0921 5.2053 2.5315 3.0805 4.7474 4.4109 1.7752 1.7625 6.1865 5.1082 5.4037
H14 3.8676 3.4813 4.7356 2.1624 6.0049 1.0935 4.8833 4.8833 2.5069 2.5069 6.8754 6.1865 6.1865 1.7752 1.7752
H15 2.7495 2.7943 4.2277 2.1648 5.2053 1.0921 4.4109 4.7474 3.0805 2.5315 6.1865 5.4037 5.1082 1.7752 1.7625
H16 2.7495 2.7943 4.2277 2.1648 5.2053 1.0921 4.7474 4.4109 2.5315 3.0805 6.1865 5.1082 5.4037 1.7752 1.7625
Maximum atom distance is 6.8754Å 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 122.050 O1 C2 C4 122.050
C2 C3 C5 112.802 C2 C4 C6 112.802
C3 C2 C4 115.901
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C3 H7 108.098 C2 C3 H8 108.098
C2 C4 H9 108.098 C2 C4 H10 108.098
C3 C5 H11 110.458 C3 C5 H12 110.728
C3 C5 H13 110.728 C4 C6 H14 110.458
C4 C6 H15 110.728 C4 C6 H16 110.728
C5 C3 H7 111.014 C5 C3 H8 111.014
C6 C4 H9 111.014 C6 C4 H10 111.014
H7 C3 H8 105.489 H9 C4 H10 105.489
H11 C5 H12 108.627 H11 C5 H13 108.627
H12 C5 H13 107.585 H14 C6 H15 108.627
H14 C6 H16 108.627 H15 C6 H16 107.585

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