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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

M06-2X/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 1.2675   1.2675 0.0000 0.0000
C2 0.0000 0.0000 0.0571   0.0571 0.0000 0.0000
C3 0.0000 1.2941 -0.7410   -0.7410 0.0000 1.2941
C4 0.0000 -1.2941 -0.7410   -0.7410 0.0000 -1.2941
C5 0.0000 2.5302 0.1471   0.1471 0.0000 2.5302
C6 0.0000 -2.5302 0.1471   0.1471 0.0000 -2.5302
H7 0.8736 1.2801 -1.4064   -1.4064 0.8736 1.2801
H8 -0.8736 1.2801 -1.4064   -1.4064 -0.8736 1.2801
H9 -0.8736 -1.2801 -1.4064   -1.4064 -0.8736 -1.2801
H10 0.8736 -1.2801 -1.4064   -1.4064 0.8736 -1.2801
H11 0.0000 3.4424 -0.4547   -0.4547 0.0000 3.4424
H12 -0.8797 2.5374 0.7948   0.7948 -0.8797 2.5374
H13 0.8797 2.5374 0.7948   0.7948 0.8797 2.5374
H14 0.0000 -3.4424 -0.4547   -0.4547 0.0000 -3.4424
H15 0.8797 -2.5374 0.7948   0.7948 0.8797 -2.5374
H16 -0.8797 -2.5374 0.7948   0.7948 -0.8797 -2.5374
Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
O1 1.2105 2.3894 2.3894 2.7672 2.7672 3.0906 3.0906 3.0906 3.0906 3.8491 2.7269 2.7269 3.8491 2.7269 2.7269
C2 1.2105 1.5204 1.5204 2.5318 2.5318 2.1316 2.1316 2.1316 2.1316 3.4802 2.7851 2.7851 3.4802 2.7851 2.7851
C3 2.3894 1.5204 2.5882 1.5220 3.9261 1.0982 1.0982 2.7987 2.7987 2.1672 2.1630 2.1630 4.7451 4.2206 4.2206
C4 2.3894 1.5204 2.5882 3.9261 1.5220 2.7987 2.7987 1.0982 1.0982 4.7451 4.2206 4.2206 2.1672 2.1630 2.1630
C5 2.7672 2.5318 1.5220 3.9261 5.0604 2.1770 2.1770 4.2065 4.2065 1.0928 1.0925 1.0925 6.0028 5.1840 5.1840
C6 2.7672 2.5318 3.9261 1.5220 5.0604 4.2065 4.2065 2.1770 2.1770 6.0028 5.1840 5.1840 1.0928 1.0925 1.0925
H7 3.0906 2.1316 1.0982 2.7987 2.1770 4.2065 1.7471 3.0995 2.5602 2.5188 3.0822 2.5350 4.8960 4.4067 4.7427
H8 3.0906 2.1316 1.0982 2.7987 2.1770 4.2065 1.7471 2.5602 3.0995 2.5188 2.5350 3.0822 4.8960 4.7427 4.4067
H9 3.0906 2.1316 2.7987 1.0982 4.2065 2.1770 3.0995 2.5602 1.7471 4.8960 4.4067 4.7427 2.5188 3.0822 2.5350
H10 3.0906 2.1316 2.7987 1.0982 4.2065 2.1770 2.5602 3.0995 1.7471 4.8960 4.7427 4.4067 2.5188 2.5350 3.0822
H11 3.8491 3.4802 2.1672 4.7451 1.0928 6.0028 2.5188 2.5188 4.8960 4.8960 1.7759 1.7759 6.8847 6.1720 6.1720
H12 2.7269 2.7851 2.1630 4.2206 1.0925 5.1840 3.0822 2.5350 4.4067 4.7427 1.7759 1.7595 6.1720 5.3712 5.0749
H13 2.7269 2.7851 2.1630 4.2206 1.0925 5.1840 2.5350 3.0822 4.7427 4.4067 1.7759 1.7595 6.1720 5.0749 5.3712
H14 3.8491 3.4802 4.7451 2.1672 6.0028 1.0928 4.8960 4.8960 2.5188 2.5188 6.8847 6.1720 6.1720 1.7759 1.7759
H15 2.7269 2.7851 4.2206 2.1630 5.1840 1.0925 4.4067 4.7427 3.0822 2.5350 6.1720 5.3712 5.0749 1.7759 1.7595
H16 2.7269 2.7851 4.2206 2.1630 5.1840 1.0925 4.7427 4.4067 2.5350 3.0822 6.1720 5.0749 5.3712 1.7759 1.7595
Maximum atom distance is 6.8847Å 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 121.662 O1 C2 C4 121.662
C2 C3 C5 112.641 C2 C4 C6 112.641
C3 C2 C4 116.676
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C3 H7 107.890 C2 C3 H8 107.890
C2 C4 H9 107.890 C2 C4 H10 107.890
C3 C5 H11 110.891 C3 C5 H12 110.568
C3 C5 H13 110.568 C4 C6 H14 110.891
C4 C6 H15 110.568 C4 C6 H16 110.568
C5 C3 H7 111.340 C5 C3 H8 111.340
C6 C4 H9 111.340 C6 C4 H10 111.340
H7 C3 H8 105.392 H9 C4 H10 105.392
H11 C5 H12 108.719 H11 C5 H13 108.719
H12 C5 H13 107.274 H14 C6 H15 108.719
H14 C6 H16 108.719 H15 C6 H16 107.274

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