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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/CEP-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 1.2908   1.2908 0.0000 0.0000
C2 0.0000 0.0000 0.0856   0.0856 0.0000 0.0000
C3 0.0000 1.2999 -0.7268   -0.7268 0.0000 1.2999
C4 0.0000 -1.2999 -0.7268   -0.7268 0.0000 -1.2999
C5 0.0000 2.5680 0.1405   0.1405 0.0000 2.5680
C6 0.0000 -2.5680 0.1405   0.1405 0.0000 -2.5680
H7 0.8720 1.2796 -1.3847   -1.3847 0.8720 1.2796
H8 -0.8720 1.2796 -1.3847   -1.3847 -0.8720 1.2796
H9 -0.8720 -1.2796 -1.3847   -1.3847 -0.8720 -1.2796
H10 0.8720 -1.2796 -1.3847   -1.3847 0.8720 -1.2796
H11 0.0000 3.4562 -0.4936   -0.4936 0.0000 3.4562
H12 -0.8795 2.6000 0.7825   0.7825 -0.8795 2.6000
H13 0.8795 2.6000 0.7825   0.7825 0.8795 2.6000
H14 0.0000 -3.4562 -0.4936   -0.4936 0.0000 -3.4562
H15 0.8795 -2.6000 0.7825   0.7825 0.8795 -2.6000
H16 -0.8795 -2.6000 0.7825   0.7825 -0.8795 -2.6000
Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
O1 1.2052 2.4001 2.4001 2.8138 2.8138 3.0913 3.0913 3.0913 3.0913 3.8896 2.7914 2.7914 3.8896 2.7914 2.7914
C2 1.2052 1.5329 1.5329 2.5686 2.5686 2.1353 2.1353 2.1353 2.1353 3.5044 2.8319 2.8319 3.5044 2.8319 2.8319
C3 2.4001 1.5329 2.5997 1.5363 3.9639 1.0925 1.0925 2.8012 2.8012 2.1689 2.1777 2.1777 4.7617 4.2733 4.2733
C4 2.4001 1.5329 2.5997 3.9639 1.5363 2.8012 2.8012 1.0925 1.0925 4.7617 4.2733 4.2733 2.1689 2.1777 2.1777
C5 2.8138 2.5686 1.5363 3.9639 5.1359 2.1787 2.1787 4.2297 4.2297 1.0913 1.0894 1.0894 6.0574 5.2815 5.2815
C6 2.8138 2.5686 3.9639 1.5363 5.1359 4.2297 4.2297 2.1787 2.1787 6.0574 5.2815 5.2815 1.0913 1.0894 1.0894
H7 3.0913 2.1353 1.0925 2.8012 2.1787 4.2297 1.7439 3.0968 2.5591 2.5084 3.0836 2.5379 4.8971 4.4439 4.7766
H8 3.0913 2.1353 1.0925 2.8012 2.1787 4.2297 1.7439 2.5591 3.0968 2.5084 2.5379 3.0836 4.8971 4.7766 4.4439
H9 3.0913 2.1353 2.8012 1.0925 4.2297 2.1787 3.0968 2.5591 1.7439 4.8971 4.4439 4.7766 2.5084 3.0836 2.5379
H10 3.0913 2.1353 2.8012 1.0925 4.2297 2.1787 2.5591 3.0968 1.7439 4.8971 4.7766 4.4439 2.5084 2.5379 3.0836
H11 3.8896 3.5044 2.1689 4.7617 1.0913 6.0574 2.5084 2.5084 4.8971 4.8971 1.7706 1.7706 6.9123 6.2513 6.2513
H12 2.7914 2.8319 2.1777 4.2733 1.0894 5.2815 3.0836 2.5379 4.4439 4.7766 1.7706 1.7591 6.2513 5.4895 5.2000
H13 2.7914 2.8319 2.1777 4.2733 1.0894 5.2815 2.5379 3.0836 4.7766 4.4439 1.7706 1.7591 6.2513 5.2000 5.4895
H14 3.8896 3.5044 4.7617 2.1689 6.0574 1.0913 4.8971 4.8971 2.5084 2.5084 6.9123 6.2513 6.2513 1.7706 1.7706
H15 2.7914 2.8319 4.2733 2.1777 5.2815 1.0894 4.4439 4.7766 3.0836 2.5379 6.2513 5.4895 5.2000 1.7706 1.7591
H16 2.7914 2.8319 4.2733 2.1777 5.2815 1.0894 4.7766 4.4439 2.5379 3.0836 6.2513 5.2000 5.4895 1.7706 1.7591
Maximum atom distance is 6.9123Å 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 122.005 O1 C2 C4 122.005
C2 C3 C5 113.625 C2 C4 C6 113.625
C3 C2 C4 115.990
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C3 H7 107.662 C2 C3 H8 107.662
C2 C4 H9 107.662 C2 C4 H10 107.662
C3 C5 H11 110.106 C3 C5 H12 110.915
C3 C5 H13 110.915 C4 C6 H14 110.106
C4 C6 H15 110.915 C4 C6 H16 110.915
C5 C3 H7 110.812 C5 C3 H8 110.812
C6 C4 H9 110.812 C6 C4 H10 110.812
H7 C3 H8 105.903 H9 C4 H10 105.903
H11 C5 H12 108.573 H11 C5 H13 108.573
H12 C5 H13 107.673 H14 C6 H15 108.573
H14 C6 H16 108.573 H15 C6 H16 107.673

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