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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

PBEPBEultrafine/aug-cc-pVTZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 0.0000 0.0000 1.2976   0.0000 1.2976 0.0000
C2 0.0000 0.0000 0.0763   0.0000 0.0763 0.0000
C3 0.0000 1.2933 -0.7291   1.2933 -0.7291 0.0000
C4 0.0000 -1.2933 -0.7291   -1.2933 -0.7291 0.0000
C5 0.0000 2.5573 0.1216   2.5573 0.1216 0.0000
C6 0.0000 -2.5573 0.1216   -2.5573 0.1216 0.0000
H7 0.8736 1.2650 -1.4035   1.2650 -1.4035 0.8736
H8 -0.8736 1.2650 -1.4035   1.2650 -1.4035 -0.8736
H9 -0.8736 -1.2650 -1.4035   -1.2650 -1.4035 -0.8736
H10 0.8736 -1.2650 -1.4035   -1.2650 -1.4035 0.8736
H11 0.0000 3.4537 -0.5127   3.4537 -0.5127 0.0000
H12 -0.8827 2.5929 0.7728   2.5929 0.7728 -0.8827
H13 0.8827 2.5929 0.7728   2.5929 0.7728 0.8827
H14 0.0000 -3.4537 -0.5127   -3.4537 -0.5127 0.0000
H15 0.8827 -2.5929 0.7728   -2.5929 0.7728 0.8827
H16 -0.8827 -2.5929 0.7728   -2.5929 0.7728 -0.8827
Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
O1 1.2214 2.4042 2.4042 2.8147 2.8147 3.1079 3.1079 3.1079 3.1079 3.8993 2.7888 2.7888 3.8993 2.7888 2.7888
C2 1.2214 1.5236 1.5236 2.5577 2.5577 2.1338 2.1338 2.1338 2.1338 3.5035 2.8262 2.8262 3.5035 2.8262 2.8262
C3 2.4042 1.5236 2.5866 1.5236 3.9434 1.1040 1.1040 2.7862 2.7862 2.1712 2.1734 2.1734 4.7519 4.2588 4.2588
C4 2.4042 1.5236 2.5866 3.9434 1.5236 2.7862 2.7862 1.1040 1.1040 4.7519 4.2588 4.2588 2.1712 2.1734 2.1734
C5 2.8147 2.5577 1.5236 3.9434 5.1146 2.1815 2.1815 4.2070 4.2070 1.0981 1.0975 1.0975 6.0443 5.2657 5.2657
C6 2.8147 2.5577 3.9434 1.5236 5.1146 4.2070 4.2070 2.1815 2.1815 6.0443 5.2657 5.2657 1.0981 1.0975 1.0975
H7 3.1079 2.1338 1.1040 2.7862 2.1815 4.2070 1.7472 3.0747 2.5300 2.5193 3.0958 2.5494 4.8808 4.4294 4.7649
H8 3.1079 2.1338 1.1040 2.7862 2.1815 4.2070 1.7472 2.5300 3.0747 2.5193 2.5494 3.0958 4.8808 4.7649 4.4294
H9 3.1079 2.1338 2.7862 1.1040 4.2070 2.1815 3.0747 2.5300 1.7472 4.8808 4.4294 4.7649 2.5193 3.0958 2.5494
H10 3.1079 2.1338 2.7862 1.1040 4.2070 2.1815 2.5300 3.0747 1.7472 4.8808 4.7649 4.4294 2.5193 2.5494 3.0958
H11 3.8993 3.5035 2.1712 4.7519 1.0981 6.0443 2.5193 2.5193 4.8808 4.8808 1.7812 1.7812 6.9073 6.2444 6.2444
H12 2.7888 2.8262 2.1734 4.2588 1.0975 5.2657 3.0958 2.5494 4.4294 4.7649 1.7812 1.7655 6.2444 5.4780 5.1857
H13 2.7888 2.8262 2.1734 4.2588 1.0975 5.2657 2.5494 3.0958 4.7649 4.4294 1.7812 1.7655 6.2444 5.1857 5.4780
H14 3.8993 3.5035 4.7519 2.1712 6.0443 1.0981 4.8808 4.8808 2.5193 2.5193 6.9073 6.2444 6.2444 1.7812 1.7812
H15 2.7888 2.8262 4.2588 2.1734 5.2657 1.0975 4.4294 4.7649 3.0958 2.5494 6.2444 5.4780 5.1857 1.7812 1.7655
H16 2.7888 2.8262 4.2588 2.1734 5.2657 1.0975 4.7649 4.4294 2.5494 3.0958 6.2444 5.1857 5.4780 1.7812 1.7655
Maximum atom distance is 6.9073Å 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 121.911 O1 C2 C4 121.911
C2 C3 C5 114.148 C2 C4 C6 114.148
C3 C2 C4 116.179
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C3 H7 107.527 C2 C3 H8 107.527
C2 C4 H9 107.527 C2 C4 H10 107.527
C3 C5 H11 110.777 C3 C5 H12 110.989
C3 C5 H13 110.989 C4 C6 H14 110.777
C4 C6 H15 110.989 C4 C6 H16 110.989
C5 C3 H7 111.244 C5 C3 H8 111.244
C6 C4 H9 111.244 C6 C4 H10 111.244
H7 C3 H8 104.616 H9 C4 H10 104.616
H11 C5 H12 108.437 H11 C5 H13 108.437
H12 C5 H13 107.083 H14 C6 H15 108.437
H14 C6 H16 108.437 H15 C6 H16 107.083

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