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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

B3LYPultrafine/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 1.2822   0.0000 1.2822 0.0000
C2 0.0000 0.0000 0.0717   0.0000 0.0717 0.0000
C3 0.0000 1.2966 -0.7316   1.2966 -0.7316 0.0000
C4 0.0000 -1.2966 -0.7316   -1.2966 -0.7316 0.0000
C5 0.0000 2.5551 0.1308   2.5551 0.1308 0.0000
C6 0.0000 -2.5551 0.1308   -2.5551 0.1308 0.0000
H7 0.8696 1.2800 -1.4016   1.2800 -1.4016 0.8696
H8 -0.8696 1.2800 -1.4016   1.2800 -1.4016 -0.8696
H9 -0.8696 -1.2800 -1.4016   -1.2800 -1.4016 -0.8696
H10 0.8696 -1.2800 -1.4016   -1.2800 -1.4016 0.8696
H11 0.0000 3.4527 -0.4926   3.4527 -0.4926 0.0000
H12 -0.8780 2.5884 0.7786   2.5884 0.7786 -0.8780
H13 0.8780 2.5884 0.7786   2.5884 0.7786 0.8780
H14 0.0000 -3.4527 -0.4926   -3.4527 -0.4926 0.0000
H15 0.8780 -2.5884 0.7786   -2.5884 0.7786 0.8780
H16 -0.8780 -2.5884 0.7786   -2.5884 0.7786 -0.8780
Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
O1 1.2105 2.3951 2.3951 2.8025 2.8025 3.0979 3.0979 3.0979 3.0979 3.8821 2.7792 2.7792 3.8821 2.7792 2.7792
C2 1.2105 1.5253 1.5253 2.5557 2.5557 2.1366 2.1366 2.1366 2.1366 3.4985 2.8232 2.8232 3.4985 2.8232 2.8232
C3 2.3951 1.5253 2.5933 1.5255 3.9470 1.0979 1.0979 2.8007 2.8007 2.1692 2.1726 2.1726 4.7553 4.2597 4.2597
C4 2.3951 1.5253 2.5933 3.9470 1.5255 2.8007 2.8007 1.0979 1.0979 4.7553 4.2597 4.2597 2.1692 2.1726 2.1726
C5 2.8025 2.5557 1.5255 3.9470 5.1101 2.1749 2.1749 4.2204 4.2204 1.0928 1.0916 1.0916 6.0400 5.2579 5.2579
C6 2.8025 2.5557 3.9470 1.5255 5.1101 4.2204 4.2204 2.1749 2.1749 6.0400 5.2579 5.2579 1.0928 1.0916 1.0916
H7 3.0979 2.1366 1.0979 2.8007 2.1749 4.2204 1.7392 3.0948 2.5600 2.5106 3.0853 2.5427 4.8970 4.4405 4.7719
H8 3.0979 2.1366 1.0979 2.8007 2.1749 4.2204 1.7392 2.5600 3.0948 2.5106 2.5427 3.0853 4.8970 4.7719 4.4405
H9 3.0979 2.1366 2.8007 1.0979 4.2204 2.1749 3.0948 2.5600 1.7392 4.8970 4.4405 4.7719 2.5106 3.0853 2.5427
H10 3.0979 2.1366 2.8007 1.0979 4.2204 2.1749 2.5600 3.0948 1.7392 4.8970 4.7719 4.4405 2.5106 2.5427 3.0853
H11 3.8821 3.4985 2.1692 4.7553 1.0928 6.0400 2.5106 2.5106 4.8970 4.8970 1.7702 1.7702 6.9053 6.2355 6.2355
H12 2.7792 2.8232 2.1726 4.2597 1.0916 5.2579 3.0853 2.5427 4.4405 4.7719 1.7702 1.7559 6.2355 5.4665 5.1768
H13 2.7792 2.8232 2.1726 4.2597 1.0916 5.2579 2.5427 3.0853 4.7719 4.4405 1.7702 1.7559 6.2355 5.1768 5.4665
H14 3.8821 3.4985 4.7553 2.1692 6.0400 1.0928 4.8970 4.8970 2.5106 2.5106 6.9053 6.2355 6.2355 1.7702 1.7702
H15 2.7792 2.8232 4.2597 2.1726 5.2579 1.0916 4.4405 4.7719 3.0853 2.5427 6.2355 5.4665 5.1768 1.7702 1.7559
H16 2.7792 2.8232 4.2597 2.1726 5.2579 1.0916 4.7719 4.4405 2.5427 3.0853 6.2355 5.1768 5.4665 1.7702 1.7559
Maximum atom distance is 6.9053Å 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 121.778 O1 C2 C4 121.778
C2 C3 C5 113.801 C2 C4 C6 113.801
C3 C2 C4 116.444
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C3 H7 107.969 C2 C3 H8 107.969
C2 C4 H9 107.969 C2 C4 H10 107.969
C3 C5 H11 110.799 C3 C5 H12 111.140
C3 C5 H13 111.140 C4 C6 H14 110.799
C4 C6 H15 111.140 C4 C6 H16 111.140
C5 C3 H7 110.946 C5 C3 H8 110.946
C6 C4 H9 110.946 C6 C4 H10 110.946
H7 C3 H8 104.752 H9 C4 H10 104.752
H11 C5 H12 108.267 H11 C5 H13 108.267
H12 C5 H13 107.083 H14 C6 H15 108.267
H14 C6 H16 108.267 H15 C6 H16 107.083

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