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

B3LYPultrafine/3-21G


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 0.0000 0.0000 1.2902   1.2902 0.0000 0.0000
C2 0.0000 0.0000 0.0555   0.0555 0.0000 0.0000
C3 0.0000 1.2955 -0.7553   -0.7553 0.0000 1.2955
C4 0.0000 -1.2955 -0.7553   -0.7553 0.0000 -1.2955
C5 0.0000 2.5384 0.1486   0.1486 0.0000 2.5384
C6 0.0000 -2.5384 0.1486   0.1486 0.0000 -2.5384
H7 0.8798 1.2881 -1.4144   -1.4144 0.8798 1.2881
H8 -0.8798 1.2881 -1.4144   -1.4144 -0.8798 1.2881
H9 -0.8798 -1.2881 -1.4144   -1.4144 -0.8798 -1.2881
H10 0.8798 -1.2881 -1.4144   -1.4144 0.8798 -1.2881
H11 0.0000 3.4545 -0.4496   -0.4496 0.0000 3.4545
H12 -0.8819 2.5365 0.7955   0.7955 -0.8819 2.5365
H13 0.8819 2.5365 0.7955   0.7955 0.8819 2.5365
H14 0.0000 -3.4545 -0.4496   -0.4496 0.0000 -3.4545
H15 0.8819 -2.5365 0.7955   0.7955 0.8819 -2.5365
H16 -0.8819 -2.5365 0.7955   0.7955 -0.8819 -2.5365
Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
O1 1.2347 2.4212 2.4212 2.7833 2.7833 3.1222 3.1222 3.1222 3.1222 3.8679 2.7306 2.7306 3.8679 2.7306 2.7306
C2 1.2347 1.5283 1.5283 2.5401 2.5401 2.1433 2.1433 2.1433 2.1433 3.4913 2.7855 2.7855 3.4913 2.7855 2.7855
C3 2.4212 1.5283 2.5910 1.5368 3.9390 1.0993 1.0993 2.8078 2.8078 2.1805 2.1732 2.1732 4.7599 4.2269 4.2269
C4 2.4212 1.5283 2.5910 3.9390 1.5368 2.8078 2.8078 1.0993 1.0993 4.7599 4.2269 4.2269 2.1805 2.1732 2.1732
C5 2.7833 2.5401 1.5368 3.9390 5.0768 2.1864 2.1864 4.2261 4.2261 1.0942 1.0937 1.0937 6.0227 5.1914 5.1914
C6 2.7833 2.5401 3.9390 1.5368 5.0768 4.2261 4.2261 2.1864 2.1864 6.0227 5.1914 5.1914 1.0942 1.0937 1.0937
H7 3.1222 2.1433 1.0993 2.8078 2.1864 4.2261 1.7596 3.1198 2.5763 2.5295 3.0896 2.5381 4.9191 4.4172 4.7555
H8 3.1222 2.1433 1.0993 2.8078 2.1864 4.2261 1.7596 2.5763 3.1198 2.5295 2.5381 3.0896 4.9191 4.7555 4.4172
H9 3.1222 2.1433 2.8078 1.0993 4.2261 2.1864 3.1198 2.5763 1.7596 4.9191 4.4172 4.7555 2.5295 3.0896 2.5381
H10 3.1222 2.1433 2.8078 1.0993 4.2261 2.1864 2.5763 3.1198 1.7596 4.9191 4.7555 4.4172 2.5295 2.5381 3.0896
H11 3.8679 3.4913 2.1805 4.7599 1.0942 6.0227 2.5295 2.5295 4.9191 4.9191 1.7807 1.7807 6.9091 6.1823 6.1823
H12 2.7306 2.7855 2.1732 4.2269 1.0937 5.1914 3.0896 2.5381 4.4172 4.7555 1.7807 1.7639 6.1823 5.3709 5.0730
H13 2.7306 2.7855 2.1732 4.2269 1.0937 5.1914 2.5381 3.0896 4.7555 4.4172 1.7807 1.7639 6.1823 5.0730 5.3709
H14 3.8679 3.4913 4.7599 2.1805 6.0227 1.0942 4.9191 4.9191 2.5295 2.5295 6.9091 6.1823 6.1823 1.7807 1.7807
H15 2.7306 2.7855 4.2269 2.1732 5.1914 1.0937 4.4172 4.7555 3.0896 2.5381 6.1823 5.3709 5.0730 1.7807 1.7639
H16 2.7306 2.7855 4.2269 2.1732 5.1914 1.0937 4.7555 4.4172 2.5381 3.0896 6.1823 5.0730 5.3709 1.7807 1.7639
Maximum atom distance is 6.9091Å 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 122.039 O1 C2 C4 122.039
C2 C3 C5 111.934 C2 C4 C6 111.934
C3 C2 C4 115.923
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C3 H7 108.202 C2 C3 H8 108.202
C2 C4 H9 108.202 C2 C4 H10 108.202
C3 C5 H11 110.827 C3 C5 H12 110.269
C3 C5 H13 110.269 C4 C6 H14 110.827
C4 C6 H15 110.269 C4 C6 H16 110.269
C5 C3 H7 110.982 C5 C3 H8 110.982
C6 C4 H9 110.982 C6 C4 H10 110.982
H7 C3 H8 106.316 H9 C4 H10 106.316
H11 C5 H12 108.956 H11 C5 H13 108.956
H12 C5 H13 107.485 H14 C6 H15 108.956
H14 C6 H16 108.956 H15 C6 H16 107.485

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