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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

MP2=FULL/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 1.2805   1.2805 0.0000 0.0000
C2 0.0000 0.0000 0.0627   0.0627 0.0000 0.0000
C3 0.0000 1.2911 -0.7386   -0.7386 0.0000 1.2911
C4 0.0000 -1.2911 -0.7386   -0.7386 0.0000 -1.2911
C5 0.0000 2.5350 0.1381   0.1381 0.0000 2.5350
C6 0.0000 -2.5350 0.1381   0.1381 0.0000 -2.5350
H7 0.8744 1.2716 -1.4012   -1.4012 0.8744 1.2716
H8 -0.8744 1.2716 -1.4012   -1.4012 -0.8744 1.2716
H9 -0.8744 -1.2716 -1.4012   -1.4012 -0.8744 -1.2716
H10 0.8744 -1.2716 -1.4012   -1.4012 0.8744 -1.2716
H11 0.0000 3.4404 -0.4735   -0.4735 0.0000 3.4404
H12 -0.8796 2.5481 0.7845   0.7845 -0.8796 2.5481
H13 0.8796 2.5481 0.7845   0.7845 0.8796 2.5481
H14 0.0000 -3.4404 -0.4735   -0.4735 0.0000 -3.4404
H15 0.8796 -2.5481 0.7845   0.7845 0.8796 -2.5481
H16 -0.8796 -2.5481 0.7845   0.7845 -0.8796 -2.5481
Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
O1 1.2178 2.3966 2.3966 2.7805 2.7805 3.0941 3.0941 3.0941 3.0941 3.8617 2.7409 2.7409 3.8617 2.7409 2.7409
C2 1.2178 1.5196 1.5196 2.5361 2.5361 2.1271 2.1271 2.1271 2.1271 3.4819 2.7906 2.7906 3.4819 2.7906 2.7906
C3 2.3966 1.5196 2.5823 1.5217 3.9252 1.0973 1.0973 2.7877 2.7877 2.1655 2.1618 2.1618 4.7389 4.2229 4.2229
C4 2.3966 1.5196 2.5823 3.9252 1.5217 2.7877 2.7877 1.0973 1.0973 4.7389 4.2229 4.2229 2.1655 2.1618 2.1618
C5 2.7805 2.5361 1.5217 3.9252 5.0699 2.1749 2.1749 4.1981 4.1981 1.0926 1.0916 1.0916 6.0065 5.1990 5.1990
C6 2.7805 2.5361 3.9252 1.5217 5.0699 4.1981 4.1981 2.1749 2.1749 6.0065 5.1990 5.1990 1.0926 1.0916 1.0916
H7 3.0941 2.1271 1.0973 2.7877 2.1749 4.1981 1.7489 3.0865 2.5432 2.5157 3.0795 2.5312 4.8814 4.4009 4.7375
H8 3.0941 2.1271 1.0973 2.7877 2.1749 4.1981 1.7489 2.5432 3.0865 2.5157 2.5312 3.0795 4.8814 4.7375 4.4009
H9 3.0941 2.1271 2.7877 1.0973 4.1981 2.1749 3.0865 2.5432 1.7489 4.8814 4.4009 4.7375 2.5157 3.0795 2.5312
H10 3.0941 2.1271 2.7877 1.0973 4.1981 2.1749 2.5432 3.0865 1.7489 4.8814 4.7375 4.4009 2.5157 2.5312 3.0795
H11 3.8617 3.4819 2.1655 4.7389 1.0926 6.0065 2.5157 2.5157 4.8814 4.8814 1.7755 1.7755 6.8807 6.1821 6.1821
H12 2.7409 2.7906 2.1618 4.2229 1.0916 5.1990 3.0795 2.5312 4.4009 4.7375 1.7755 1.7592 6.1821 5.3914 5.0963
H13 2.7409 2.7906 2.1618 4.2229 1.0916 5.1990 2.5312 3.0795 4.7375 4.4009 1.7755 1.7592 6.1821 5.0963 5.3914
H14 3.8617 3.4819 4.7389 2.1655 6.0065 1.0926 4.8814 4.8814 2.5157 2.5157 6.8807 6.1821 6.1821 1.7755 1.7755
H15 2.7409 2.7906 4.2229 2.1618 5.1990 1.0916 4.4009 4.7375 3.0795 2.5312 6.1821 5.3914 5.0963 1.7755 1.7592
H16 2.7409 2.7906 4.2229 2.1618 5.1990 1.0916 4.7375 4.4009 2.5312 3.0795 6.1821 5.0963 5.3914 1.7755 1.7592
Maximum atom distance is 6.8807Å 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 121.825 O1 C2 C4 121.825
C2 C3 C5 112.998 C2 C4 C6 112.998
C3 C2 C4 116.350
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C3 H7 107.657 C2 C3 H8 107.657
C2 C4 H9 107.657 C2 C4 H10 107.657
C3 C5 H11 110.782 C3 C5 H12 110.547
C3 C5 H13 110.547 C4 C6 H14 110.782
C4 C6 H15 110.547 C4 C6 H16 110.547
C5 C3 H7 111.250 C5 C3 H8 111.250
C6 C4 H9 111.250 C6 C4 H10 111.250
H7 C3 H8 105.668 H9 C4 H10 105.668
H11 C5 H12 108.751 H11 C5 H13 108.751
H12 C5 H13 107.370 H14 C6 H15 108.751
H14 C6 H16 108.751 H15 C6 H16 107.370

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