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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

mPW1PW91/6-311G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 0.0000 0.0000 1.2757   1.2757 0.0000 0.0000
C2 0.0000 0.0000 0.0691   0.0691 0.0000 0.0000
C3 0.0000 1.2889 -0.7302   -0.7302 0.0000 1.2889
C4 0.0000 -1.2889 -0.7302   -0.7302 0.0000 -1.2889
C5 0.0000 2.5368 0.1323   0.1323 0.0000 2.5368
C6 0.0000 -2.5368 0.1323   0.1323 0.0000 -2.5368
H7 0.8687 1.2710 -1.3996   -1.3996 0.8687 1.2710
H8 -0.8687 1.2710 -1.3996   -1.3996 -0.8687 1.2710
H9 -0.8687 -1.2710 -1.3996   -1.3996 -0.8687 -1.2710
H10 0.8687 -1.2710 -1.3996   -1.3996 0.8687 -1.2710
H11 0.0000 3.4374 -0.4845   -0.4845 0.0000 3.4374
H12 -0.8769 2.5656 0.7802   0.7802 -0.8769 2.5656
H13 0.8769 2.5656 0.7802   0.7802 0.8769 2.5656
H14 0.0000 -3.4374 -0.4845   -0.4845 0.0000 -3.4374
H15 0.8769 -2.5656 0.7802   0.7802 0.8769 -2.5656
H16 -0.8769 -2.5656 0.7802   0.7802 -0.8769 -2.5656
Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
O1 1.2066 2.3843 2.3843 2.7825 2.7825 3.0866 3.0866 3.0866 3.0866 3.8618 2.7562 2.7562 3.8618 2.7562 2.7562
C2 1.2066 1.5166 1.5166 2.5375 2.5375 2.1277 2.1277 2.1277 2.1277 3.4817 2.8030 2.8030 3.4817 2.8030 2.8030
C3 2.3843 1.5166 2.5779 1.5169 3.9217 1.0968 1.0968 2.7850 2.7850 2.1624 2.1633 2.1633 4.7327 4.2317 4.2317
C4 2.3843 1.5166 2.5779 3.9217 1.5169 2.7850 2.7850 1.0968 1.0968 4.7327 4.2317 4.2317 2.1624 2.1633 2.1633
C5 2.7825 2.5375 1.5169 3.9217 5.0735 2.1687 2.1687 4.1953 4.1953 1.0916 1.0906 1.0906 6.0059 5.2175 5.2175
C6 2.7825 2.5375 3.9217 1.5169 5.0735 4.1953 4.1953 2.1687 2.1687 6.0059 5.2175 5.2175 1.0916 1.0906 1.0906
H7 3.0866 2.1277 1.0968 2.7850 2.1687 4.1953 1.7373 3.0790 2.5421 2.5070 3.0780 2.5352 4.8745 4.4126 4.7453
H8 3.0866 2.1277 1.0968 2.7850 2.1687 4.1953 1.7373 2.5421 3.0790 2.5070 2.5352 3.0780 4.8745 4.7453 4.4126
H9 3.0866 2.1277 2.7850 1.0968 4.1953 2.1687 3.0790 2.5421 1.7373 4.8745 4.4126 4.7453 2.5070 3.0780 2.5352
H10 3.0866 2.1277 2.7850 1.0968 4.1953 2.1687 2.5421 3.0790 1.7373 4.8745 4.7453 4.4126 2.5070 2.5352 3.0780
H11 3.8618 3.4817 2.1624 4.7327 1.0916 6.0059 2.5070 2.5070 4.8745 4.8745 1.7687 1.7687 6.8747 6.1971 6.1971
H12 2.7562 2.8030 2.1633 4.2317 1.0906 5.2175 3.0780 2.5352 4.4126 4.7453 1.7687 1.7537 6.1971 5.4226 5.1312
H13 2.7562 2.8030 2.1633 4.2317 1.0906 5.2175 2.5352 3.0780 4.7453 4.4126 1.7687 1.7537 6.1971 5.1312 5.4226
H14 3.8618 3.4817 4.7327 2.1624 6.0059 1.0916 4.8745 4.8745 2.5070 2.5070 6.8747 6.1971 6.1971 1.7687 1.7687
H15 2.7562 2.8030 4.2317 2.1633 5.2175 1.0906 4.4126 4.7453 3.0780 2.5352 6.1971 5.4226 5.1312 1.7687 1.7537
H16 2.7562 2.8030 4.2317 2.1633 5.2175 1.0906 4.7453 4.4126 2.5352 3.0780 6.1971 5.1312 5.4226 1.7687 1.7537
Maximum atom distance is 6.8747Å 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 121.804 O1 C2 C4 121.804
C2 C3 C5 113.543 C2 C4 C6 113.543
C3 C2 C4 116.391
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C3 H7 107.926 C2 C3 H8 107.926
C2 C4 H9 107.926 C2 C4 H10 107.926
C3 C5 H11 110.938 C3 C5 H12 111.070
C3 C5 H13 111.070 C4 C6 H14 110.938
C4 C6 H15 111.070 C4 C6 H16 111.070
C5 C3 H7 111.128 C5 C3 H8 111.128
C6 C4 H9 111.128 C6 C4 H10 111.128
H7 C3 H8 104.743 H9 C4 H10 104.743
H11 C5 H12 108.292 H11 C5 H13 108.292
H12 C5 H13 107.032 H14 C6 H15 108.292
H14 C6 H16 108.292 H15 C6 H16 107.032

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