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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

B3LYP/SDD


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 0.0000 0.0000 1.3167   1.3167 0.0000 0.0000
C2 0.0000 0.0000 0.0682   0.0682 0.0000 0.0000
C3 0.0000 1.3011 -0.7401   -0.7401 0.0000 1.3011
C4 0.0000 -1.3011 -0.7401   -0.7401 0.0000 -1.3011
C5 0.0000 2.5727 0.1242   0.1242 0.0000 2.5727
C6 0.0000 -2.5727 0.1242   0.1242 0.0000 -2.5727
H7 0.8764 1.2840 -1.4076   -1.4076 0.8764 1.2840
H8 -0.8764 1.2840 -1.4076   -1.4076 -0.8764 1.2840
H9 -0.8764 -1.2840 -1.4076   -1.4076 -0.8764 -1.2840
H10 0.8764 -1.2840 -1.4076   -1.4076 0.8764 -1.2840
H11 0.0000 3.4692 -0.5086   -0.5086 0.0000 3.4692
H12 -0.8816 2.6041 0.7740   0.7740 -0.8816 2.6041
H13 0.8816 2.6041 0.7740   0.7740 0.8816 2.6041
H14 0.0000 -3.4692 -0.5086   -0.5086 0.0000 -3.4692
H15 0.8816 -2.6041 0.7740   0.7740 0.8816 -2.6041
H16 -0.8816 -2.6041 0.7740   0.7740 -0.8816 -2.6041
Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
O1 1.2485 2.4339 2.4339 2.8357 2.8357 3.1366 3.1366 3.1366 3.1366 3.9201 2.8023 2.8023 3.9201 2.8023 2.8023
C2 1.2485 1.5318 1.5318 2.5733 2.5733 2.1435 2.1435 2.1435 2.1435 3.5168 2.8384 2.8384 3.5168 2.8384 2.8384
C3 2.4339 1.5318 2.6022 1.5375 3.9691 1.1017 1.1017 2.8100 2.8100 2.1804 2.1835 2.1835 4.7759 4.2802 4.2802
C4 2.4339 1.5318 2.6022 3.9691 1.5375 2.8100 2.8100 1.1017 1.1017 4.7759 4.2802 4.2802 2.1804 2.1835 2.1835
C5 2.8357 2.5733 1.5375 3.9691 5.1454 2.1852 2.1852 4.2412 4.2412 1.0973 1.0957 1.0957 6.0749 5.2913 5.2913
C6 2.8357 2.5733 3.9691 1.5375 5.1454 4.2412 4.2412 2.1852 2.1852 6.0749 5.2913 5.2913 1.0973 1.0957 1.0957
H7 3.1366 2.1435 1.1017 2.8100 2.1852 4.2412 1.7527 3.1090 2.5679 2.5202 3.0972 2.5499 4.9161 4.4583 4.7923
H8 3.1366 2.1435 1.1017 2.8100 2.1852 4.2412 1.7527 2.5679 3.1090 2.5202 2.5499 3.0972 4.9161 4.7923 4.4583
H9 3.1366 2.1435 2.8100 1.1017 4.2412 2.1852 3.1090 2.5679 1.7527 4.9161 4.4583 4.7923 2.5202 3.0972 2.5499
H10 3.1366 2.1435 2.8100 1.1017 4.2412 2.1852 2.5679 3.1090 1.7527 4.9161 4.7923 4.4583 2.5202 2.5499 3.0972
H11 3.9201 3.5168 2.1804 4.7759 1.0973 6.0749 2.5202 2.5202 4.9161 4.9161 1.7807 1.7807 6.9384 6.2695 6.2695
H12 2.8023 2.8384 2.1835 4.2802 1.0957 5.2913 3.0972 2.5499 4.4583 4.7923 1.7807 1.7632 6.2695 5.4985 5.2081
H13 2.8023 2.8384 2.1835 4.2802 1.0957 5.2913 2.5499 3.0972 4.7923 4.4583 1.7807 1.7632 6.2695 5.2081 5.4985
H14 3.9201 3.5168 4.7759 2.1804 6.0749 1.0973 4.9161 4.9161 2.5202 2.5202 6.9384 6.2695 6.2695 1.7807 1.7807
H15 2.8023 2.8384 4.2802 2.1835 5.2913 1.0957 4.4583 4.7923 3.0972 2.5499 6.2695 5.4985 5.2081 1.7807 1.7632
H16 2.8023 2.8384 4.2802 2.1835 5.2913 1.0957 4.7923 4.4583 2.5499 3.0972 6.2695 5.2081 5.4985 1.7807 1.7632
Maximum atom distance is 6.9384Å 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 121.852 O1 C2 C4 121.852
C2 C3 C5 113.944 C2 C4 C6 113.944
C3 C2 C4 116.297
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C3 H7 107.846 C2 C3 H8 107.846
C2 C4 H9 107.846 C2 C4 H10 107.846
C3 C5 H11 110.580 C3 C5 H12 110.923
C3 C5 H13 110.923 C4 C6 H14 110.580
C4 C6 H15 110.923 C4 C6 H16 110.923
C5 C3 H7 110.698 C5 C3 H8 110.698
C6 C4 H9 110.698 C6 C4 H10 110.698
H7 C3 H8 105.397 H9 C4 H10 105.397
H11 C5 H12 108.581 H11 C5 H13 108.581
H12 C5 H13 107.142 H14 C6 H15 108.581
H14 C6 H16 108.581 H15 C6 H16 107.142

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