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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

HF/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 1.2649   1.2649 0.0000 0.0000
C2 0.0000 0.0000 0.0719   0.0719 0.0000 0.0000
C3 0.0000 1.2903 -0.7291   -0.7291 0.0000 1.2903
C4 0.0000 -1.2903 -0.7291   -0.7291 0.0000 -1.2903
C5 0.0000 2.5448 0.1355   0.1355 0.0000 2.5448
C6 0.0000 -2.5448 0.1355   0.1355 0.0000 -2.5448
H7 0.8666 1.2744 -1.3878   -1.3878 0.8666 1.2744
H8 -0.8666 1.2744 -1.3878   -1.3878 -0.8666 1.2744
H9 -0.8666 -1.2744 -1.3878   -1.3878 -0.8666 -1.2744
H10 0.8666 -1.2744 -1.3878   -1.3878 0.8666 -1.2744
H11 0.0000 3.4330 -0.4880   -0.4880 0.0000 3.4330
H12 -0.8739 2.5751 0.7750   0.7750 -0.8739 2.5751
H13 0.8739 2.5751 0.7750   0.7750 0.8739 2.5751
H14 0.0000 -3.4330 -0.4880   -0.4880 0.0000 -3.4330
H15 0.8739 -2.5751 0.7750   0.7750 0.8739 -2.5751
H16 -0.8739 -2.5751 0.7750   0.7750 -0.8739 -2.5751
Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
O1 1.1930 2.3751 2.3751 2.7842 2.7842 3.0679 3.0679 3.0679 3.0679 3.8547 2.7631 2.7631 3.8547 2.7631 2.7631
C2 1.1930 1.5187 1.5187 2.5456 2.5456 2.1227 2.1227 2.1227 2.1227 3.4784 2.8088 2.8088 3.4784 2.8088 2.8088
C3 2.3751 1.5187 2.5806 1.5236 3.9314 1.0886 1.0886 2.7861 2.7861 2.1563 2.1626 2.1626 4.7295 4.2388 4.2388
C4 2.3751 1.5187 2.5806 3.9314 1.5236 2.7861 2.7861 1.0886 1.0886 4.7295 4.2388 4.2388 2.1563 2.1626 2.1626
C5 2.7842 2.5456 1.5236 3.9314 5.0897 2.1646 2.1646 4.2021 4.2021 1.0852 1.0834 1.0834 6.0103 5.2332 5.2332
C6 2.7842 2.5456 3.9314 1.5236 5.0897 4.2021 4.2021 2.1646 2.1646 6.0103 5.2332 5.2332 1.0852 1.0834 1.0834
H7 3.0679 2.1227 1.0886 2.7861 2.1646 4.2021 1.7333 3.0823 2.5488 2.4941 3.0658 2.5238 4.8704 4.4155 4.7461
H8 3.0679 2.1227 1.0886 2.7861 2.1646 4.2021 1.7333 2.5488 3.0823 2.4941 2.5238 3.0658 4.8704 4.7461 4.4155
H9 3.0679 2.1227 2.7861 1.0886 4.2021 2.1646 3.0823 2.5488 1.7333 4.8704 4.4155 4.7461 2.4941 3.0658 2.5238
H10 3.0679 2.1227 2.7861 1.0886 4.2021 2.1646 2.5488 3.0823 1.7333 4.8704 4.7461 4.4155 2.4941 2.5238 3.0658
H11 3.8547 3.4784 2.1563 4.7295 1.0852 6.0103 2.4941 2.4941 4.8704 4.8704 1.7593 1.7593 6.8661 6.2013 6.2013
H12 2.7631 2.8088 2.1626 4.2388 1.0834 5.2332 3.0658 2.5238 4.4155 4.7461 1.7593 1.7478 6.2013 5.4387 5.1502
H13 2.7631 2.8088 2.1626 4.2388 1.0834 5.2332 2.5238 3.0658 4.7461 4.4155 1.7593 1.7478 6.2013 5.1502 5.4387
H14 3.8547 3.4784 4.7295 2.1563 6.0103 1.0852 4.8704 4.8704 2.4941 2.4941 6.8661 6.2013 6.2013 1.7593 1.7593
H15 2.7631 2.8088 4.2388 2.1626 5.2332 1.0834 4.4155 4.7461 3.0658 2.5238 6.2013 5.4387 5.1502 1.7593 1.7478
H16 2.7631 2.8088 4.2388 2.1626 5.2332 1.0834 4.7461 4.4155 2.5238 3.0658 6.2013 5.1502 5.4387 1.7593 1.7478
Maximum atom distance is 6.8661Å 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 121.834 O1 C2 C4 121.834
C2 C3 C5 113.593 C2 C4 C6 113.593
C3 C2 C4 116.332
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C3 H7 107.861 C2 C3 H8 107.861
C2 C4 H9 107.861 C2 C4 H10 107.861
C3 C5 H11 110.361 C3 C5 H12 110.978
C3 C5 H13 110.978 C4 C6 H14 110.361
C4 C6 H15 110.978 C4 C6 H16 110.978
C5 C3 H7 110.814 C5 C3 H8 110.814
C6 C4 H9 110.814 C6 C4 H10 110.814
H7 C3 H8 105.515 H9 C4 H10 105.515
H11 C5 H12 108.440 H11 C5 H13 108.440
H12 C5 H13 107.541 H14 C6 H15 108.440
H14 C6 H16 108.440 H15 C6 H16 107.541

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