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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/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 1.2656   1.2237 0.3231 0.0000
C2 0.0000 0.0000 0.0727   0.0703 0.0186 0.0000
C3 0.0000 1.2907 -0.7293   -0.7052 -0.1862 1.2907
C4 0.0000 -1.2907 -0.7293   -0.7052 -0.1862 -1.2907
C5 0.0000 2.5459 0.1352   0.1307 0.0345 2.5459
C6 0.0000 -2.5459 0.1352   0.1307 0.0345 -2.5459
H7 0.8663 1.2760 -1.3880   -1.5631 0.4833 1.2760
H8 -0.8663 1.2760 -1.3880   -1.1209 -1.1919 1.2760
H9 -0.8663 -1.2760 -1.3880   -1.1209 -1.1919 -1.2760
H10 0.8663 -1.2760 -1.3880   -1.5631 0.4833 -1.2760
H11 0.0000 3.4338 -0.4885   -0.4723 -0.1247 3.4338
H12 -0.8738 2.5772 0.7745   0.9719 -0.6472 2.5772
H13 0.8738 2.5772 0.7745   0.5257 1.0426 2.5772
H14 0.0000 -3.4338 -0.4885   -0.4723 -0.1247 -3.4338
H15 0.8738 -2.5772 0.7745   0.5257 1.0426 -2.5772
H16 -0.8738 -2.5772 0.7745   0.9719 -0.6472 -2.5772
Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
O1 1.1929 2.3760 2.3760 2.7856 2.7856 3.0692 3.0692 3.0692 3.0692 3.8559 2.7653 2.7653 3.8559 2.7653 2.7653
C2 1.1929 1.5195 1.5195 2.5467 2.5467 2.1242 2.1242 2.1242 2.1242 3.4793 2.8104 2.8104 3.4793 2.8104 2.8104
C3 2.3760 1.5195 2.5813 1.5242 3.9328 1.0883 1.0883 2.7878 2.7878 2.1566 2.1634 2.1634 4.7306 4.2409 4.2409
C4 2.3760 1.5195 2.5813 3.9328 1.5242 2.7878 2.7878 1.0883 1.0883 4.7306 4.2409 4.2409 2.1566 2.1634 2.1634
C5 2.7856 2.5467 1.5242 3.9328 5.0918 2.1641 2.1641 4.2044 4.2044 1.0850 1.0832 1.0832 6.0121 5.2363 5.2363
C6 2.7856 2.5467 3.9328 1.5242 5.0918 4.2044 4.2044 2.1641 2.1641 6.0121 5.2363 5.2363 1.0850 1.0832 1.0832
H7 3.0692 2.1242 1.0883 2.7878 2.1641 4.2044 1.7326 3.0845 2.5519 2.4931 3.0655 2.5238 4.8725 4.4185 4.7488
H8 3.0692 2.1242 1.0883 2.7878 2.1641 4.2044 1.7326 2.5519 3.0845 2.4931 2.5238 3.0655 4.8725 4.7488 4.4185
H9 3.0692 2.1242 2.7878 1.0883 4.2044 2.1641 3.0845 2.5519 1.7326 4.8725 4.4185 4.7488 2.4931 3.0655 2.5238
H10 3.0692 2.1242 2.7878 1.0883 4.2044 2.1641 2.5519 3.0845 1.7326 4.8725 4.7488 4.4185 2.4931 2.5238 3.0655
H11 3.8559 3.4793 2.1566 4.7306 1.0850 6.0121 2.4931 2.4931 4.8725 4.8725 1.7585 1.7585 6.8676 6.2041 6.2041
H12 2.7653 2.8104 2.1634 4.2409 1.0832 5.2363 3.0655 2.5238 4.4185 4.7488 1.7585 1.7477 6.2041 5.4427 5.1545
H13 2.7653 2.8104 2.1634 4.2409 1.0832 5.2363 2.5238 3.0655 4.7488 4.4185 1.7585 1.7477 6.2041 5.1545 5.4427
H14 3.8559 3.4793 4.7306 2.1566 6.0121 1.0850 4.8725 4.8725 2.4931 2.4931 6.8676 6.2041 6.2041 1.7585 1.7585
H15 2.7653 2.8104 4.2409 2.1634 5.2363 1.0832 4.4185 4.7488 3.0655 2.5238 6.2041 5.4427 5.1545 1.7585 1.7477
H16 2.7653 2.8104 4.2409 2.1634 5.2363 1.0832 4.7488 4.4185 2.5238 3.0655 6.2041 5.1545 5.4427 1.7585 1.7477
Maximum atom distance is 6.8676Å 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 121.857 O1 C2 C4 121.857
C2 C3 C5 113.588 C2 C4 C6 113.588
C3 C2 C4 116.287
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C3 H7 107.936 C2 C3 H8 107.936
C2 C4 H9 107.936 C2 C4 H10 107.936
C3 C5 H11 110.356 C3 C5 H12 111.013
C3 C5 H13 111.013 C4 C6 H14 110.356
C4 C6 H15 111.013 C4 C6 H16 111.013
C5 C3 H7 110.756 C5 C3 H8 110.756
C6 C4 H9 110.756 C6 C4 H10 110.756
H7 C3 H8 105.492 H9 C4 H10 105.492
H11 C5 H12 108.396 H11 C5 H13 108.396
H12 C5 H13 107.560 H14 C6 H15 108.396
H14 C6 H16 108.396 H15 C6 H16 107.560

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