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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

TPSSh/aug-cc-pVTZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 0.0000 0.0000 1.2852   1.2852 0.0000 0.0000
C2 0.0000 0.0000 0.0701   0.0701 0.0000 0.0000
C3 0.0000 1.2924 -0.7317   -0.7317 0.0000 1.2924
C4 0.0000 -1.2924 -0.7317   -0.7317 0.0000 -1.2924
C5 0.0000 2.5485 0.1301   0.1301 0.0000 2.5485
C6 0.0000 -2.5485 0.1301   0.1301 0.0000 -2.5485
H7 0.8704 1.2693 -1.3984   -1.3984 0.8704 1.2693
H8 -0.8704 1.2693 -1.3984   -1.3984 -0.8704 1.2693
H9 -0.8704 -1.2693 -1.3984   -1.3984 -0.8704 -1.2693
H10 0.8704 -1.2693 -1.3984   -1.3984 0.8704 -1.2693
H11 0.0000 3.4428 -0.4958   -0.4958 0.0000 3.4428
H12 -0.8788 2.5762 0.7756   0.7756 -0.8788 2.5762
H13 0.8788 2.5762 0.7756   0.7756 0.8788 2.5762
H14 0.0000 -3.4428 -0.4958   -0.4958 0.0000 -3.4428
H15 0.8788 -2.5762 0.7756   0.7756 0.8788 -2.5762
H16 -0.8788 -2.5762 0.7756   0.7756 -0.8788 -2.5762
Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
O1 1.2150 2.3954 2.3954 2.7980 2.7980 3.0936 3.0936 3.0936 3.0936 3.8762 2.7692 2.7692 3.8762 2.7692 2.7692
C2 1.2150 1.5209 1.5209 2.5492 2.5492 2.1272 2.1272 2.1272 2.1272 3.4891 2.8119 2.8119 3.4891 2.8119 2.8119
C3 2.3954 1.5209 2.5847 1.5233 3.9363 1.0966 1.0966 2.7864 2.7864 2.1634 2.1661 2.1661 4.7411 4.2438 4.2438
C4 2.3954 1.5209 2.5847 3.9363 1.5233 2.7864 2.7864 1.0966 1.0966 4.7411 4.2438 4.2438 2.1634 2.1661 2.1661
C5 2.7980 2.5492 1.5233 3.9363 5.0970 2.1749 2.1749 4.2034 4.2034 1.0916 1.0907 1.0907 6.0239 5.2394 5.2394
C6 2.7980 2.5492 3.9363 1.5233 5.0970 4.2034 4.2034 2.1749 2.1749 6.0239 5.2394 5.2394 1.0916 1.0907 1.0907
H7 3.0936 2.1272 1.0966 2.7864 2.1749 4.2034 1.7407 3.0780 2.5385 2.5093 3.0812 2.5366 4.8761 4.4174 4.7511
H8 3.0936 2.1272 1.0966 2.7864 2.1749 4.2034 1.7407 2.5385 3.0780 2.5093 2.5366 3.0812 4.8761 4.7511 4.4174
H9 3.0936 2.1272 2.7864 1.0966 4.2034 2.1749 3.0780 2.5385 1.7407 4.8761 4.4174 4.7511 2.5093 3.0812 2.5366
H10 3.0936 2.1272 2.7864 1.0966 4.2034 2.1749 2.5385 3.0780 1.7407 4.8761 4.7511 4.4174 2.5093 2.5366 3.0812
H11 3.8762 3.4891 2.1634 4.7411 1.0916 6.0239 2.5093 2.5093 4.8761 4.8761 1.7720 1.7720 6.8857 6.2143 6.2143
H12 2.7692 2.8119 2.1661 4.2438 1.0907 5.2394 3.0812 2.5366 4.4174 4.7511 1.7720 1.7575 6.2143 5.4438 5.1523
H13 2.7692 2.8119 2.1661 4.2438 1.0907 5.2394 2.5366 3.0812 4.7511 4.4174 1.7720 1.7575 6.2143 5.1523 5.4438
H14 3.8762 3.4891 4.7411 2.1634 6.0239 1.0916 4.8761 4.8761 2.5093 2.5093 6.8857 6.2143 6.2143 1.7720 1.7720
H15 2.7692 2.8119 4.2438 2.1661 5.2394 1.0907 4.4174 4.7511 3.0812 2.5366 6.2143 5.4438 5.1523 1.7720 1.7575
H16 2.7692 2.8119 4.2438 2.1661 5.2394 1.0907 4.7511 4.4174 2.5366 3.0812 6.2143 5.1523 5.4438 1.7720 1.7575
Maximum atom distance is 6.8857Å 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 121.815 O1 C2 C4 121.815
C2 C3 C5 113.733 C2 C4 C6 113.733
C3 C2 C4 116.370
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C3 H7 107.615 C2 C3 H8 107.615
C2 C4 H9 107.615 C2 C4 H10 107.615
C3 C5 H11 110.562 C3 C5 H12 110.838
C3 C5 H13 110.838 C4 C6 H14 110.562
C4 C6 H15 110.838 C4 C6 H16 110.838
C5 C3 H7 111.183 C5 C3 H8 111.183
C6 C4 H9 111.183 C6 C4 H10 111.183
H7 C3 H8 105.055 H9 C4 H10 105.055
H11 C5 H12 108.575 H11 C5 H13 108.575
H12 C5 H13 107.349 H14 C6 H15 108.575
H14 C6 H16 108.575 H15 C6 H16 107.349

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