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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/STO-3G


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 0.0000 0.0000 1.3507   1.3507 0.0000 0.0000
C2 0.0000 0.0000 0.0888   0.0888 0.0000 0.0000
C3 0.0000 1.3242 -0.7657   -0.7657 0.0000 1.3242
C4 0.0000 -1.3242 -0.7657   -0.7657 0.0000 -1.3242
C5 0.0000 2.6033 0.1228   0.1228 0.0000 2.6033
C6 0.0000 -2.6033 0.1228   0.1228 0.0000 -2.6033
H7 0.8898 1.3164 -1.4245   -1.4245 0.8898 1.3164
H8 -0.8898 1.3164 -1.4245   -1.4245 -0.8898 1.3164
H9 -0.8898 -1.3164 -1.4245   -1.4245 -0.8898 -1.3164
H10 0.8898 -1.3164 -1.4245   -1.4245 0.8898 -1.3164
H11 0.0000 3.5117 -0.5037   -0.5037 0.0000 3.5117
H12 -0.8924 2.6264 0.7707   0.7707 -0.8924 2.6264
H13 0.8924 2.6264 0.7707   0.7707 0.8924 2.6264
H14 0.0000 -3.5117 -0.5037   -0.5037 0.0000 -3.5117
H15 0.8924 -2.6264 0.7707   0.7707 0.8924 -2.6264
H16 -0.8924 -2.6264 0.7707   0.7707 -0.8924 -2.6264
Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
O1 1.2619 2.4965 2.4965 2.8784 2.8784 3.1979 3.1979 3.1979 3.1979 3.9713 2.8339 2.8339 3.9713 2.8339 2.8339
C2 1.2619 1.5759 1.5759 2.6036 2.6036 2.1943 2.1943 2.1943 2.1943 3.5613 2.8565 2.8565 3.5613 2.8565 2.8565
C3 2.4965 1.5759 2.6484 1.5575 4.0268 1.1072 1.1072 2.8633 2.8633 2.2032 2.2029 2.2029 4.8430 4.3318 4.3318
C4 2.4965 1.5759 2.6484 4.0268 1.5575 2.8633 2.8633 1.1072 1.1072 4.8430 4.3318 4.3318 2.2032 2.2029 2.2029
C5 2.8784 2.6036 1.5575 4.0268 5.2067 2.2005 2.2005 4.3070 4.3070 1.1035 1.1031 1.1031 6.1471 5.3448 5.3448
C6 2.8784 2.6036 4.0268 1.5575 5.2067 4.3070 4.3070 2.2005 2.2005 6.1471 5.3448 5.3448 1.1035 1.1031 1.1031
H7 3.1979 2.1943 1.1072 2.8633 2.2005 4.3070 1.7797 3.1779 2.6329 2.5414 3.1164 2.5564 4.9951 4.5128 4.8520
H8 3.1979 2.1943 1.1072 2.8633 2.2005 4.3070 1.7797 2.6329 3.1779 2.5414 2.5564 3.1164 4.9951 4.8520 4.5128
H9 3.1979 2.1943 2.8633 1.1072 4.3070 2.2005 3.1779 2.6329 1.7797 4.9951 4.5128 4.8520 2.5414 3.1164 2.5564
H10 3.1979 2.1943 2.8633 1.1072 4.3070 2.2005 2.6329 3.1779 1.7797 4.9951 4.8520 4.5128 2.5414 2.5564 3.1164
H11 3.9713 3.5613 2.2032 4.8430 1.1035 6.1471 2.5414 2.5414 4.9951 4.9951 1.7901 1.7901 7.0234 6.3323 6.3323
H12 2.8339 2.8565 2.2029 4.3318 1.1031 5.3448 3.1164 2.5564 4.5128 4.8520 1.7901 1.7848 6.3323 5.5478 5.2529
H13 2.8339 2.8565 2.2029 4.3318 1.1031 5.3448 2.5564 3.1164 4.8520 4.5128 1.7901 1.7848 6.3323 5.2529 5.5478
H14 3.9713 3.5613 4.8430 2.2032 6.1471 1.1035 4.9951 4.9951 2.5414 2.5414 7.0234 6.3323 6.3323 1.7901 1.7901
H15 2.8339 2.8565 4.3318 2.2029 5.3448 1.1031 4.5128 4.8520 3.1164 2.5564 6.3323 5.5478 5.2529 1.7901 1.7848
H16 2.8339 2.8565 4.3318 2.2029 5.3448 1.1031 4.8520 4.5128 2.5564 3.1164 6.3323 5.2529 5.5478 1.7901 1.7848
Maximum atom distance is 7.0234Å 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 122.834 O1 C2 C4 122.834
C2 C3 C5 112.382 C2 C4 C6 112.382
C3 C2 C4 114.333
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C3 H7 108.466 C2 C3 H8 108.466
C2 C4 H9 108.466 C2 C4 H10 108.466
C3 C5 H11 110.621 C3 C5 H12 110.628
C3 C5 H13 110.628 C4 C6 H14 110.621
C4 C6 H15 110.628 C4 C6 H16 110.628
C5 C3 H7 110.194 C5 C3 H8 110.194
C6 C4 H9 110.194 C6 C4 H10 110.194
H7 C3 H8 106.966 H9 C4 H10 106.966
H11 C5 H12 108.437 H11 C5 H13 108.437
H12 C5 H13 108.003 H14 C6 H15 108.437
H14 C6 H16 108.437 H15 C6 H16 108.003

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