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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

CCSD/cc-pVDZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 0.0000 0.0000 1.2832   1.2832 0.0000 0.0000
C2 0.0000 0.0000 0.0653   0.0653 0.0000 0.0000
C3 0.0000 1.2989 -0.7402   -0.7402 0.0000 1.2989
C4 0.0000 -1.2989 -0.7402   -0.7402 0.0000 -1.2989
C5 0.0000 2.5512 0.1389   0.1389 0.0000 2.5512
C6 0.0000 -2.5512 0.1389   0.1389 0.0000 -2.5512
H7 0.8816 1.2810 -1.4116   -1.4116 0.8816 1.2810
H8 -0.8816 1.2810 -1.4116   -1.4116 -0.8816 1.2810
H9 -0.8816 -1.2810 -1.4116   -1.4116 -0.8816 -1.2810
H10 0.8816 -1.2810 -1.4116   -1.4116 0.8816 -1.2810
H11 0.0000 3.4641 -0.4820   -0.4820 0.0000 3.4641
H12 -0.8889 2.5696 0.7922   0.7922 -0.8889 2.5696
H13 0.8889 2.5696 0.7922   0.7922 0.8889 2.5696
H14 0.0000 -3.4641 -0.4820   -0.4820 0.0000 -3.4641
H15 0.8889 -2.5696 0.7922   0.7922 0.8889 -2.5696
H16 -0.8889 -2.5696 0.7922   0.7922 -0.8889 -2.5696
Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
O1 1.2179 2.4044 2.4044 2.7961 2.7961 3.1112 3.1112 3.1112 3.1112 3.8879 2.7630 2.7630 3.8879 2.7630 2.7630
C2 1.2179 1.5284 1.5284 2.5522 2.5522 2.1446 2.1446 2.1446 2.1446 3.5071 2.8145 2.8145 3.5071 2.8145 2.8145
C3 2.4044 1.5284 2.5978 1.5301 3.9492 1.1083 1.1083 2.8078 2.8078 2.1806 2.1802 2.1802 4.7700 4.2549 4.2549
C4 2.4044 1.5284 2.5978 3.9492 1.5301 2.8078 2.8078 1.1083 1.1083 4.7700 4.2549 4.2549 2.1806 2.1802 2.1802
C5 2.7961 2.5522 1.5301 3.9492 5.1024 2.1897 2.1897 4.2269 4.2269 1.1040 1.1033 1.1033 6.0472 5.2383 5.2383
C6 2.7961 2.5522 3.9492 1.5301 5.1024 4.2269 4.2269 2.1897 2.1897 6.0472 5.2383 5.2383 1.1040 1.1033 1.1033
H7 3.1112 2.1446 1.1083 2.8078 2.1897 4.2269 1.7633 3.1101 2.5620 2.5313 3.1068 2.5529 4.9150 4.4367 4.7769
H8 3.1112 2.1446 1.1083 2.8078 2.1897 4.2269 1.7633 2.5620 3.1101 2.5313 2.5529 3.1068 4.9150 4.7769 4.4367
H9 3.1112 2.1446 2.8078 1.1083 4.2269 2.1897 3.1101 2.5620 1.7633 4.9150 4.4367 4.7769 2.5313 3.1068 2.5529
H10 3.1112 2.1446 2.8078 1.1083 4.2269 2.1897 2.5620 3.1101 1.7633 4.9150 4.7769 4.4367 2.5313 2.5529 3.1068
H11 3.8879 3.5071 2.1806 4.7700 1.1040 6.0472 2.5313 2.5313 4.9150 4.9150 1.7927 1.7927 6.9282 6.2305 6.2305
H12 2.7630 2.8145 2.1802 4.2549 1.1033 5.2383 3.1068 2.5529 4.4367 4.7769 1.7927 1.7778 6.2305 5.4381 5.1392
H13 2.7630 2.8145 2.1802 4.2549 1.1033 5.2383 2.5529 3.1068 4.7769 4.4367 1.7927 1.7778 6.2305 5.1392 5.4381
H14 3.8879 3.5071 4.7700 2.1806 6.0472 1.1040 4.9150 4.9150 2.5313 2.5313 6.9282 6.2305 6.2305 1.7927 1.7927
H15 2.7630 2.8145 4.2549 2.1802 5.2383 1.1033 4.4367 4.7769 3.1068 2.5529 6.2305 5.4381 5.1392 1.7927 1.7778
H16 2.7630 2.8145 4.2549 2.1802 5.2383 1.1033 4.7769 4.4367 2.5529 3.1068 6.2305 5.1392 5.4381 1.7927 1.7778
Maximum atom distance is 6.9282Å 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 121.806 O1 C2 C4 121.806
C2 C3 C5 113.125 C2 C4 C6 113.125
C3 C2 C4 116.387
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C3 H7 107.790 C2 C3 H8 107.790
C2 C4 H9 107.790 C2 C4 H10 107.790
C3 C5 H11 110.711 C3 C5 H12 110.726
C3 C5 H13 110.726 C4 C6 H14 110.711
C4 C6 H15 110.726 C4 C6 H16 110.726
C5 C3 H7 111.177 C5 C3 H8 111.177
C6 C4 H9 111.177 C6 C4 H10 111.177
H7 C3 H8 105.405 H9 C4 H10 105.405
H11 C5 H12 108.614 H11 C5 H13 108.614
H12 C5 H13 107.347 H14 C6 H15 108.614
H14 C6 H16 108.614 H15 C6 H16 107.347

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