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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

PBEPBE/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 1.3098   0.0000 1.3098 0.0000
C2 0.0000 0.0000 0.0569   0.0000 0.0569 0.0000
C3 0.0000 1.3011 -0.7423   1.3011 -0.7423 0.0000
C4 0.0000 -1.3011 -0.7423   -1.3011 -0.7423 0.0000
C5 0.0000 2.5598 0.1324   2.5598 0.1324 0.0000
C6 0.0000 -2.5598 0.1324   -2.5598 0.1324 0.0000
H7 0.8800 1.2875 -1.4182   1.2875 -1.4182 0.8800
H8 -0.8800 1.2875 -1.4182   1.2875 -1.4182 -0.8800
H9 -0.8800 -1.2875 -1.4182   -1.2875 -1.4182 -0.8800
H10 0.8800 -1.2875 -1.4182   -1.2875 -1.4182 0.8800
H11 0.0000 3.4704 -0.4893   3.4704 -0.4893 0.0000
H12 -0.8862 2.5816 0.7875   2.5816 0.7875 -0.8862
H13 0.8862 2.5816 0.7875   2.5816 0.7875 0.8862
H14 0.0000 -3.4704 -0.4893   -3.4704 -0.4893 0.0000
H15 0.8862 -2.5816 0.7875   -2.5816 0.7875 0.8862
H16 -0.8862 -2.5816 0.7875   -2.5816 0.7875 -0.8862
Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
O1 1.2529 2.4298 2.4298 2.8175 2.8175 3.1423 3.1423 3.1423 3.1423 3.9090 2.7790 2.7790 3.9090 2.7790 2.7790
C2 1.2529 1.5270 1.5270 2.5609 2.5609 2.1466 2.1466 2.1466 2.1466 3.5131 2.8256 2.8256 3.5131 2.8256 2.8256
C3 2.4298 1.5270 2.6023 1.5327 3.9587 1.1097 1.1097 2.8165 2.8165 2.1840 2.1829 2.1829 4.7782 4.2663 4.2663
C4 2.4298 1.5270 2.6023 3.9587 1.5327 2.8165 2.8165 1.1097 1.1097 4.7782 4.2663 4.2663 2.1840 2.1829 2.1829
C5 2.8175 2.5609 1.5327 3.9587 5.1195 2.1903 2.1903 4.2403 4.2403 1.1027 1.1023 1.1023 6.0621 5.2581 5.2581
C6 2.8175 2.5609 3.9587 1.5327 5.1195 4.2403 4.2403 2.1903 2.1903 6.0621 5.2581 5.2581 1.1027 1.1023 1.1023
H7 3.1423 2.1466 1.1097 2.8165 2.1903 4.2403 1.7600 3.1190 2.5750 2.5303 3.1080 2.5574 4.9270 4.4537 4.7911
H8 3.1423 2.1466 1.1097 2.8165 2.1903 4.2403 1.7600 2.5750 3.1190 2.5303 2.5574 3.1080 4.9270 4.7911 4.4537
H9 3.1423 2.1466 2.8165 1.1097 4.2403 2.1903 3.1190 2.5750 1.7600 4.9270 4.4537 4.7911 2.5303 3.1080 2.5574
H10 3.1423 2.1466 2.8165 1.1097 4.2403 2.1903 2.5750 3.1190 1.7600 4.9270 4.7911 4.4537 2.5303 2.5574 3.1080
H11 3.9090 3.5131 2.1840 4.7782 1.1027 6.0621 2.5303 2.5303 4.9270 4.9270 1.7905 1.7905 6.9408 6.2484 6.2484
H12 2.7790 2.8256 2.1829 4.2663 1.1023 5.2581 3.1080 2.5574 4.4537 4.7911 1.7905 1.7724 6.2484 5.4589 5.1632
H13 2.7790 2.8256 2.1829 4.2663 1.1023 5.2581 2.5574 3.1080 4.7911 4.4537 1.7905 1.7724 6.2484 5.1632 5.4589
H14 3.9090 3.5131 4.7782 2.1840 6.0621 1.1027 4.9270 4.9270 2.5303 2.5303 6.9408 6.2484 6.2484 1.7905 1.7905
H15 2.7790 2.8256 4.2663 2.1829 5.2581 1.1023 4.4537 4.7911 3.1080 2.5574 6.2484 5.4589 5.1632 1.7905 1.7724
H16 2.7790 2.8256 4.2663 2.1829 5.2581 1.1023 4.7911 4.4537 2.5574 3.1080 6.2484 5.1632 5.4589 1.7905 1.7724
Maximum atom distance is 6.9408Å 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 121.557 O1 C2 C4 121.557
C2 C3 C5 113.646 C2 C4 C6 113.646
C3 C2 C4 116.886
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C3 H7 107.958 C2 C3 H8 107.958
C2 C4 H9 107.958 C2 C4 H10 107.958
C3 C5 H11 110.879 C3 C5 H12 110.820
C3 C5 H13 110.820 C4 C6 H14 110.879
C4 C6 H15 110.820 C4 C6 H16 110.820
C5 C3 H7 110.959 C5 C3 H8 110.959
C6 C4 H9 110.959 C6 C4 H10 110.959
H7 C3 H8 104.928 H9 C4 H10 104.928
H11 C5 H12 108.589 H11 C5 H13 108.589
H12 C5 H13 107.022 H14 C6 H15 108.589
H14 C6 H16 108.589 H15 C6 H16 107.022

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