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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

mPW1PW91/6-31G(2df,p)


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 0.0000 0.0000 1.2754   1.2754 0.0000 0.0000
C2 0.0000 0.0000 0.0686   0.0686 0.0000 0.0000
C3 0.0000 1.2891 -0.7319   -0.7319 0.0000 1.2891
C4 0.0000 -1.2891 -0.7319   -0.7319 0.0000 -1.2891
C5 0.0000 2.5367 0.1340   0.1340 0.0000 2.5367
C6 0.0000 -2.5367 0.1340   0.1340 0.0000 -2.5367
H7 0.8696 1.2681 -1.4010   -1.4010 0.8696 1.2681
H8 -0.8696 1.2681 -1.4010   -1.4010 -0.8696 1.2681
H9 -0.8696 -1.2681 -1.4010   -1.4010 -0.8696 -1.2681
H10 0.8696 -1.2681 -1.4010   -1.4010 0.8696 -1.2681
H11 0.0000 3.4382 -0.4825   -0.4825 0.0000 3.4382
H12 -0.8781 2.5595 0.7820   0.7820 -0.8781 2.5595
H13 0.8781 2.5595 0.7820   0.7820 0.8781 2.5595
H14 0.0000 -3.4382 -0.4825   -0.4825 0.0000 -3.4382
H15 0.8781 -2.5595 0.7820   0.7820 0.8781 -2.5595
H16 -0.8781 -2.5595 0.7820   0.7820 -0.8781 -2.5595
Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
O1 1.2068 2.3855 2.3855 2.7817 2.7817 3.0867 3.0867 3.0867 3.0867 3.8615 2.7505 2.7505 3.8615 2.7505 2.7505
C2 1.2068 1.5174 1.5174 2.5376 2.5376 2.1270 2.1270 2.1270 2.1270 3.4821 2.7984 2.7984 3.4821 2.7984 2.7984
C3 2.3855 1.5174 2.5781 1.5187 3.9226 1.0974 1.0974 2.7826 2.7826 2.1636 2.1626 2.1626 4.7338 4.2278 4.2278
C4 2.3855 1.5174 2.5781 3.9226 1.5187 2.7826 2.7826 1.0974 1.0974 4.7338 4.2278 4.2278 2.1636 2.1626 2.1626
C5 2.7817 2.5376 1.5187 3.9226 5.0735 2.1730 2.1730 4.1940 4.1940 1.0921 1.0915 1.0915 6.0067 5.2117 5.2117
C6 2.7817 2.5376 3.9226 1.5187 5.0735 4.1940 4.1940 2.1730 2.1730 6.0067 5.2117 5.2117 1.0921 1.0915 1.0915
H7 3.0867 2.1270 1.0974 2.7826 2.1730 4.1940 1.7392 3.0753 2.5363 2.5118 3.0802 2.5364 4.8733 4.4064 4.7403
H8 3.0867 2.1270 1.0974 2.7826 2.1730 4.1940 1.7392 2.5363 3.0753 2.5118 2.5364 3.0802 4.8733 4.7403 4.4064
H9 3.0867 2.1270 2.7826 1.0974 4.1940 2.1730 3.0753 2.5363 1.7392 4.8733 4.4064 4.7403 2.5118 3.0802 2.5364
H10 3.0867 2.1270 2.7826 1.0974 4.1940 2.1730 2.5363 3.0753 1.7392 4.8733 4.7403 4.4064 2.5118 2.5364 3.0802
H11 3.8615 3.4821 2.1636 4.7338 1.0921 6.0067 2.5118 2.5118 4.8733 4.8733 1.7726 1.7726 6.8764 6.1921 6.1921
H12 2.7505 2.7984 2.1626 4.2278 1.0915 5.2117 3.0802 2.5364 4.4064 4.7403 1.7726 1.7562 6.1921 5.4118 5.1189
H13 2.7505 2.7984 2.1626 4.2278 1.0915 5.2117 2.5364 3.0802 4.7403 4.4064 1.7726 1.7562 6.1921 5.1189 5.4118
H14 3.8615 3.4821 4.7338 2.1636 6.0067 1.0921 4.8733 4.8733 2.5118 2.5118 6.8764 6.1921 6.1921 1.7726 1.7726
H15 2.7505 2.7984 4.2278 2.1626 5.2117 1.0915 4.4064 4.7403 3.0802 2.5364 6.1921 5.4118 5.1189 1.7726 1.7562
H16 2.7505 2.7984 4.2278 2.1626 5.2117 1.0915 4.7403 4.4064 2.5364 3.0802 6.1921 5.1189 5.4118 1.7726 1.7562
Maximum atom distance is 6.8764Å 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 121.840 O1 C2 C4 121.840
C2 C3 C5 113.399 C2 C4 C6 113.399
C3 C2 C4 116.320
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C3 H7 107.787 C2 C3 H8 107.787
C2 C4 H9 107.787 C2 C4 H10 107.787
C3 C5 H11 110.868 C3 C5 H12 110.827
C3 C5 H13 110.827 C4 C6 H14 110.868
C4 C6 H15 110.827 C4 C6 H16 110.827
C5 C3 H7 111.304 C5 C3 H8 111.304
C6 C4 H9 111.304 C6 C4 H10 111.304
H7 C3 H8 104.814 H9 C4 H10 104.814
H11 C5 H12 108.537 H11 C5 H13 108.537
H12 C5 H13 107.122 H14 C6 H15 108.537
H14 C6 H16 108.537 H15 C6 H16 107.122

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