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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

B1B95/6-31+G**


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 0.0000 0.0000 1.2759   0.0000 1.2759 0.0000
C2 0.0000 0.0000 0.0623   0.0000 0.0623 0.0000
C3 0.0000 1.2894 -0.7320   1.2894 -0.7320 0.0000
C4 0.0000 -1.2894 -0.7320   -1.2894 -0.7320 0.0000
C5 0.0000 2.5338 0.1356   2.5338 0.1356 0.0000
C6 0.0000 -2.5338 0.1356   -2.5338 0.1356 0.0000
H7 0.8700 1.2695 -1.3990   1.2695 -1.3990 0.8700
H8 -0.8700 1.2695 -1.3990   1.2695 -1.3990 -0.8700
H9 -0.8700 -1.2695 -1.3990   -1.2695 -1.3990 -0.8700
H10 0.8700 -1.2695 -1.3990   -1.2695 -1.3990 0.8700
H11 0.0000 3.4347 -0.4803   3.4347 -0.4803 0.0000
H12 -0.8776 2.5561 0.7828   2.5561 0.7828 -0.8776
H13 0.8776 2.5561 0.7828   2.5561 0.7828 0.8776
H14 0.0000 -3.4347 -0.4803   -3.4347 -0.4803 0.0000
H15 0.8776 -2.5561 0.7828   -2.5561 0.7828 0.8776
H16 -0.8776 -2.5561 0.7828   -2.5561 0.7828 -0.8776
Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
O1 1.2136 2.3863 2.3863 2.7786 2.7786 3.0861 3.0861 3.0861 3.0861 3.8577 2.7472 2.7472 3.8577 2.7472 2.7472
C2 1.2136 1.5144 1.5144 2.5349 2.5349 2.1223 2.1223 2.1223 2.1223 3.4773 2.7970 2.7970 3.4773 2.7970 2.7970
C3 2.3863 1.5144 2.5789 1.5170 3.9205 1.0965 1.0965 2.7839 2.7839 2.1600 2.1609 2.1609 4.7308 4.2253 4.2253
C4 2.3863 1.5144 2.5789 3.9205 1.5170 2.7839 2.7839 1.0965 1.0965 4.7308 4.2253 4.2253 2.1600 2.1609 2.1609
C5 2.7786 2.5349 1.5170 3.9205 5.0676 2.1704 2.1704 4.1925 4.1925 1.0914 1.0907 1.0907 6.0002 5.2054 5.2054
C6 2.7786 2.5349 3.9205 1.5170 5.0676 4.1925 4.1925 2.1704 2.1704 6.0002 5.2054 5.2054 1.0914 1.0907 1.0907
H7 3.0861 2.1223 1.0965 2.7839 2.1704 4.1925 1.7401 3.0781 2.5390 2.5078 3.0774 2.5330 4.8714 4.4041 4.7382
H8 3.0861 2.1223 1.0965 2.7839 2.1704 4.1925 1.7401 2.5390 3.0781 2.5078 2.5330 3.0774 4.8714 4.7382 4.4041
H9 3.0861 2.1223 2.7839 1.0965 4.1925 2.1704 3.0781 2.5390 1.7401 4.8714 4.4041 4.7382 2.5078 3.0774 2.5330
H10 3.0861 2.1223 2.7839 1.0965 4.1925 2.1704 2.5390 3.0781 1.7401 4.8714 4.7382 4.4041 2.5078 2.5330 3.0774
H11 3.8577 3.4773 2.1600 4.7308 1.0914 6.0002 2.5078 2.5078 4.8714 4.8714 1.7714 1.7714 6.8694 6.1851 6.1851
H12 2.7472 2.7970 2.1609 4.2253 1.0907 5.2054 3.0774 2.5330 4.4041 4.7382 1.7714 1.7552 6.1851 5.4052 5.1123
H13 2.7472 2.7970 2.1609 4.2253 1.0907 5.2054 2.5330 3.0774 4.7382 4.4041 1.7714 1.7552 6.1851 5.1123 5.4052
H14 3.8577 3.4773 4.7308 2.1600 6.0002 1.0914 4.8714 4.8714 2.5078 2.5078 6.8694 6.1851 6.1851 1.7714 1.7714
H15 2.7472 2.7970 4.2253 2.1609 5.2054 1.0907 4.4041 4.7382 3.0774 2.5330 6.1851 5.4052 5.1123 1.7714 1.7552
H16 2.7472 2.7970 4.2253 2.1609 5.2054 1.0907 4.7382 4.4041 2.5330 3.0774 6.1851 5.1123 5.4052 1.7714 1.7552
Maximum atom distance is 6.8694Å 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 121.632 O1 C2 C4 121.632
C2 C3 C5 113.482 C2 C4 C6 113.482
C3 C2 C4 116.735
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C3 H7 107.672 C2 C3 H8 107.672
C2 C4 H9 107.672 C2 C4 H10 107.672
C3 C5 H11 110.752 C3 C5 H12 110.865
C3 C5 H13 110.865 C4 C6 H14 110.752
C4 C6 H15 110.865 C4 C6 H16 110.865
C5 C3 H7 111.274 C5 C3 H8 111.274
C6 C4 H9 111.274 C6 C4 H10 111.274
H7 C3 H8 105.025 H9 C4 H10 105.025
H11 C5 H12 108.544 H11 C5 H13 108.544
H12 C5 H13 107.154 H14 C6 H15 108.544
H14 C6 H16 108.544 H15 C6 H16 107.154

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