return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

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

B3PW91/cc-pVDZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 0.0000 0.0000 1.2821   1.2821 0.0000 0.0000
C2 0.0000 0.0000 0.0677   0.0677 0.0000 0.0000
C3 0.0000 1.2929 -0.7308   -0.7308 0.0000 1.2929
C4 0.0000 -1.2929 -0.7308   -0.7308 0.0000 -1.2929
C5 0.0000 2.5446 0.1313   0.1313 0.0000 2.5446
C6 0.0000 -2.5446 0.1313   0.1313 0.0000 -2.5446
H7 0.8751 1.2697 -1.4062   -1.4062 0.8751 1.2697
H8 -0.8751 1.2697 -1.4062   -1.4062 -0.8751 1.2697
H9 -0.8751 -1.2697 -1.4062   -1.4062 -0.8751 -1.2697
H10 0.8751 -1.2697 -1.4062   -1.4062 0.8751 -1.2697
H11 0.0000 3.4512 -0.4922   -0.4922 0.0000 3.4512
H12 -0.8842 2.5725 0.7850   0.7850 -0.8842 2.5725
H13 0.8842 2.5725 0.7850   0.7850 0.8842 2.5725
H14 0.0000 -3.4512 -0.4922   -0.4922 0.0000 -3.4512
H15 0.8842 -2.5725 0.7850   0.7850 0.8842 -2.5725
H16 -0.8842 -2.5725 0.7850   0.7850 -0.8842 -2.5725
Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
O1 1.2144 2.3924 2.3924 2.7927 2.7927 3.0992 3.0992 3.0992 3.0992 3.8805 2.7652 2.7652 3.8805 2.7652 2.7652
C2 1.2144 1.5197 1.5197 2.5454 2.5454 2.1332 2.1332 2.1332 2.1332 3.4963 2.8131 2.8131 3.4963 2.8131 2.8131
C3 2.3924 1.5197 2.5859 1.5199 3.9332 1.1057 1.1057 2.7909 2.7909 2.1714 2.1718 2.1718 4.7501 4.2451 4.2451
C4 2.3924 1.5197 2.5859 3.9332 1.5199 2.7909 2.7909 1.1057 1.1057 4.7501 4.2451 4.2451 2.1714 2.1718 2.1718
C5 2.7927 2.5454 1.5199 3.9332 5.0893 2.1807 2.1807 4.2046 4.2046 1.1003 1.0999 1.0999 6.0281 5.2339 5.2339
C6 2.7927 2.5454 3.9332 1.5199 5.0893 4.2046 4.2046 2.1807 2.1807 6.0281 5.2339 5.2339 1.1003 1.0999 1.0999
H7 3.0992 2.1332 1.1057 2.7909 2.1807 4.2046 1.7503 3.0841 2.5394 2.5219 3.0974 2.5493 4.8875 4.4231 4.7601
H8 3.0992 2.1332 1.1057 2.7909 2.1807 4.2046 1.7503 2.5394 3.0841 2.5219 2.5493 3.0974 4.8875 4.7601 4.4231
H9 3.0992 2.1332 2.7909 1.1057 4.2046 2.1807 3.0841 2.5394 1.7503 4.8875 4.4231 4.7601 2.5219 3.0974 2.5493
H10 3.0992 2.1332 2.7909 1.1057 4.2046 2.1807 2.5394 3.0841 1.7503 4.8875 4.7601 4.4231 2.5219 2.5493 3.0974
H11 3.8805 3.4963 2.1714 4.7501 1.1003 6.0281 2.5219 2.5219 4.8875 4.8875 1.7847 1.7847 6.9023 6.2207 6.2207
H12 2.7652 2.8131 2.1718 4.2451 1.0999 5.2339 3.0974 2.5493 4.4231 4.7601 1.7847 1.7684 6.2207 5.4403 5.1449
H13 2.7652 2.8131 2.1718 4.2451 1.0999 5.2339 2.5493 3.0974 4.7601 4.4231 1.7847 1.7684 6.2207 5.1449 5.4403
H14 3.8805 3.4963 4.7501 2.1714 6.0281 1.1003 4.8875 4.8875 2.5219 2.5219 6.9023 6.2207 6.2207 1.7847 1.7847
H15 2.7652 2.8131 4.2451 2.1718 5.2339 1.0999 4.4231 4.7601 3.0974 2.5493 6.2207 5.4403 5.1449 1.7847 1.7684
H16 2.7652 2.8131 4.2451 2.1718 5.2339 1.0999 4.7601 4.4231 2.5493 3.0974 6.2207 5.1449 5.4403 1.7847 1.7684
Maximum atom distance is 6.9023Å 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 121.700 O1 C2 C4 121.700
C2 C3 C5 113.740 C2 C4 C6 113.740
C3 C2 C4 116.600
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C3 H7 107.642 C2 C3 H8 107.642
C2 C4 H9 107.642 C2 C4 H10 107.642
C3 C5 H11 110.918 C3 C5 H12 110.975
C3 C5 H13 110.975 C4 C6 H14 110.918
C4 C6 H15 110.975 C4 C6 H16 110.975
C5 C3 H7 111.336 C5 C3 H8 111.336
C6 C4 H9 111.336 C6 C4 H10 111.336
H7 C3 H8 104.648 H9 C4 H10 104.648
H11 C5 H12 108.418 H11 C5 H13 108.418
H12 C5 H13 107.000 H14 C6 H15 108.418
H14 C6 H16 108.418 H15 C6 H16 107.000

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