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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

wB97X-D/6-311G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 0.0000 0.0000 1.2784   1.2784 0.0000 0.0000
C2 0.0000 0.0000 0.0724   0.0724 0.0000 0.0000
C3 0.0000 1.2902 -0.7310   -0.7310 0.0000 1.2902
C4 0.0000 -1.2902 -0.7310   -0.7310 0.0000 -1.2902
C5 0.0000 2.5430 0.1311   0.1311 0.0000 2.5430
C6 0.0000 -2.5430 0.1311   0.1311 0.0000 -2.5430
H7 0.8703 1.2718 -1.3990   -1.3990 0.8703 1.2718
H8 -0.8703 1.2718 -1.3990   -1.3990 -0.8703 1.2718
H9 -0.8703 -1.2718 -1.3990   -1.3990 -0.8703 -1.2718
H10 0.8703 -1.2718 -1.3990   -1.3990 0.8703 -1.2718
H11 0.0000 3.4416 -0.4904   -0.4904 0.0000 3.4416
H12 -0.8783 2.5727 0.7785   0.7785 -0.8783 2.5727
H13 0.8783 2.5727 0.7785   0.7785 0.8783 2.5727
H14 0.0000 -3.4416 -0.4904   -0.4904 0.0000 -3.4416
H15 0.8783 -2.5727 0.7785   0.7785 0.8783 -2.5727
H16 -0.8783 -2.5727 0.7785   0.7785 -0.8783 -2.5727
Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
O1 1.2060 2.3880 2.3880 2.7899 2.7899 3.0893 3.0893 3.0893 3.0893 3.8695 2.7640 2.7640 3.8695 2.7640 2.7640
C2 1.2060 1.5199 1.5199 2.5437 2.5437 2.1308 2.1308 2.1308 2.1308 3.4873 2.8087 2.8087 3.4873 2.8087 2.8087
C3 2.3880 1.5199 2.5805 1.5208 3.9290 1.0973 1.0973 2.7871 2.7871 2.1647 2.1667 2.1667 4.7379 4.2393 4.2393
C4 2.3880 1.5199 2.5805 3.9290 1.5208 2.7871 2.7871 1.0973 1.0973 4.7379 4.2393 4.2393 2.1647 2.1667 2.1667
C5 2.7899 2.5437 1.5208 3.9290 5.0861 2.1714 2.1714 4.2014 4.2014 1.0926 1.0915 1.0915 6.0168 5.2308 5.2308
C6 2.7899 2.5437 3.9290 1.5208 5.0861 4.2014 4.2014 2.1714 2.1714 6.0168 5.2308 5.2308 1.0926 1.0915 1.0915
H7 3.0893 2.1308 1.0973 2.7871 2.1714 4.2014 1.7407 3.0822 2.5436 2.5082 3.0809 2.5365 4.8784 4.4183 4.7518
H8 3.0893 2.1308 1.0973 2.7871 2.1714 4.2014 1.7407 2.5436 3.0822 2.5082 2.5365 3.0809 4.8784 4.7518 4.4183
H9 3.0893 2.1308 2.7871 1.0973 4.2014 2.1714 3.0822 2.5436 1.7407 4.8784 4.4183 4.7518 2.5082 3.0809 2.5365
H10 3.0893 2.1308 2.7871 1.0973 4.2014 2.1714 2.5436 3.0822 1.7407 4.8784 4.7518 4.4183 2.5082 2.5365 3.0809
H11 3.8695 3.4873 2.1647 4.7379 1.0926 6.0168 2.5082 2.5082 4.8784 4.8784 1.7711 1.7711 6.8831 6.2091 6.2091
H12 2.7640 2.8087 2.1667 4.2393 1.0915 5.2308 3.0809 2.5365 4.4183 4.7518 1.7711 1.7566 6.2091 5.4369 5.1453
H13 2.7640 2.8087 2.1667 4.2393 1.0915 5.2308 2.5365 3.0809 4.7518 4.4183 1.7711 1.7566 6.2091 5.1453 5.4369
H14 3.8695 3.4873 4.7379 2.1647 6.0168 1.0926 4.8784 4.8784 2.5082 2.5082 6.8831 6.2091 6.2091 1.7711 1.7711
H15 2.7640 2.8087 4.2393 2.1667 5.2308 1.0915 4.4183 4.7518 3.0809 2.5365 6.2091 5.4369 5.1453 1.7711 1.7566
H16 2.7640 2.8087 4.2393 2.1667 5.2308 1.0915 4.7518 4.4183 2.5365 3.0809 6.2091 5.1453 5.4369 1.7711 1.7566
Maximum atom distance is 6.8831Å 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 121.911 O1 C2 C4 121.911
C2 C3 C5 113.555 C2 C4 C6 113.555
C3 C2 C4 116.179
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C3 H7 107.912 C2 C3 H8 107.912
C2 C4 H9 107.912 C2 C4 H10 107.912
C3 C5 H11 110.792 C3 C5 H12 111.014
C3 C5 H13 111.014 C4 C6 H14 110.792
C4 C6 H15 111.014 C4 C6 H16 111.014
C5 C3 H7 111.036 C5 C3 H8 111.036
C6 C4 H9 111.036 C6 C4 H10 111.036
H7 C3 H8 104.963 H9 C4 H10 104.963
H11 C5 H12 108.367 H11 C5 H13 108.367
H12 C5 H13 107.154 H14 C6 H15 108.367
H14 C6 H16 108.367 H15 C6 H16 107.154

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