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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

CID/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 1.2713   1.2713 0.0000 0.0000
C2 0.0000 0.0000 0.0647   0.0647 0.0000 0.0000
C3 0.0000 1.2879 -0.7322   -0.7322 0.0000 1.2879
C4 0.0000 -1.2879 -0.7322   -0.7322 0.0000 -1.2879
C5 0.0000 2.5333 0.1372   0.1372 0.0000 2.5333
C6 0.0000 -2.5333 0.1372   0.1372 0.0000 -2.5333
H7 0.8685 1.2731 -1.3941   -1.3941 0.8685 1.2731
H8 -0.8685 1.2731 -1.3941   -1.3941 -0.8685 1.2731
H9 -0.8685 -1.2731 -1.3941   -1.3941 -0.8685 -1.2731
H10 0.8685 -1.2731 -1.3941   -1.3941 0.8685 -1.2731
H11 0.0000 3.4293 -0.4799   -0.4799 0.0000 3.4293
H12 -0.8760 2.5569 0.7795   0.7795 -0.8760 2.5569
H13 0.8760 2.5569 0.7795   0.7795 0.8760 2.5569
H14 0.0000 -3.4293 -0.4799   -0.4799 0.0000 -3.4293
H15 0.8760 -2.5569 0.7795   0.7795 0.8760 -2.5569
H16 -0.8760 -2.5569 0.7795   0.7795 -0.8760 -2.5569
Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
O1 1.2065 2.3818 2.3818 2.7756 2.7756 3.0788 3.0788 3.0788 3.0788 3.8506 2.7472 2.7472 3.8506 2.7472 2.7472
C2 1.2065 1.5146 1.5146 2.5344 2.5344 2.1221 2.1221 2.1221 2.1221 3.4723 2.7957 2.7957 3.4723 2.7957 2.7957
C3 2.3818 1.5146 2.5759 1.5189 3.9189 1.0920 1.0920 2.7841 2.7841 2.1562 2.1594 2.1594 4.7240 4.2232 4.2232
C4 2.3818 1.5146 2.5759 3.9189 1.5189 2.7841 2.7841 1.0920 1.0920 4.7240 4.2232 4.2232 2.1562 2.1594 2.1594
C5 2.7756 2.5344 1.5189 3.9189 5.0667 2.1650 2.1650 4.1939 4.1939 1.0880 1.0865 1.0865 5.9945 5.2049 5.2049
C6 2.7756 2.5344 3.9189 1.5189 5.0667 4.1939 4.1939 2.1650 2.1650 5.9945 5.2049 5.2049 1.0880 1.0865 1.0865
H7 3.0788 2.1221 1.0920 2.7841 2.1650 4.1939 1.7370 3.0823 2.5463 2.4978 3.0685 2.5243 4.8686 4.4038 4.7368
H8 3.0788 2.1221 1.0920 2.7841 2.1650 4.1939 1.7370 2.5463 3.0823 2.4978 2.5243 3.0685 4.8686 4.7368 4.4038
H9 3.0788 2.1221 2.7841 1.0920 4.1939 2.1650 3.0823 2.5463 1.7370 4.8686 4.4038 4.7368 2.4978 3.0685 2.5243
H10 3.0788 2.1221 2.7841 1.0920 4.1939 2.1650 2.5463 3.0823 1.7370 4.8686 4.7368 4.4038 2.4978 2.5243 3.0685
H11 3.8506 3.4723 2.1562 4.7240 1.0880 5.9945 2.4978 2.4978 4.8686 4.8686 1.7648 1.7648 6.8586 6.1797 6.1797
H12 2.7472 2.7957 2.1594 4.2232 1.0865 5.2049 3.0685 2.5243 4.4038 4.7368 1.7648 1.7520 6.1797 5.4056 5.1139
H13 2.7472 2.7957 2.1594 4.2232 1.0865 5.2049 2.5243 3.0685 4.7368 4.4038 1.7648 1.7520 6.1797 5.1139 5.4056
H14 3.8506 3.4723 4.7240 2.1562 5.9945 1.0880 4.8686 4.8686 2.4978 2.4978 6.8586 6.1797 6.1797 1.7648 1.7648
H15 2.7472 2.7957 4.2232 2.1594 5.2049 1.0865 4.4038 4.7368 3.0685 2.5243 6.1797 5.4056 5.1139 1.7648 1.7520
H16 2.7472 2.7957 4.2232 2.1594 5.2049 1.0865 4.7368 4.4038 2.5243 3.0685 6.1797 5.1139 5.4056 1.7648 1.7520
Maximum atom distance is 6.8586Å 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 121.749 O1 C2 C4 121.749
C2 C3 C5 113.331 C2 C4 C6 113.331
C3 C2 C4 116.502
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C3 H7 107.902 C2 C3 H8 107.902
C2 C4 H9 107.902 C2 C4 H10 107.902
C3 C5 H11 110.521 C3 C5 H12 110.866
C3 C5 H13 110.866 C4 C6 H14 110.521
C4 C6 H15 110.866 C4 C6 H16 110.866
C5 C3 H7 110.979 C5 C3 H8 110.979
C6 C4 H9 110.979 C6 C4 H10 110.979
H7 C3 H8 105.371 H9 C4 H10 105.371
H11 C5 H12 108.509 H11 C5 H13 108.509
H12 C5 H13 107.468 H14 C6 H15 108.509
H14 C6 H16 108.509 H15 C6 H16 107.468

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