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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

B3LYPultrafine/aug-cc-pVTZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 0.0000 0.0000 1.2885   1.2885 0.0000 0.0000
C2 0.0000 0.0000 0.0813   0.0813 0.0000 0.0000
C3 0.0000 1.2918 -0.7275   -0.7275 0.0000 1.2918
C4 0.0000 -1.2918 -0.7275   -0.7275 0.0000 -1.2918
C5 0.0000 2.5580 0.1221   0.1221 0.0000 2.5580
C6 0.0000 -2.5580 0.1221   0.1221 0.0000 -2.5580
H7 0.8688 1.2676 -1.3924   -1.3924 0.8688 1.2676
H8 -0.8688 1.2676 -1.3924   -1.3924 -0.8688 1.2676
H9 -0.8688 -1.2676 -1.3924   -1.3924 -0.8688 -1.2676
H10 0.8688 -1.2676 -1.3924   -1.3924 0.8688 -1.2676
H11 0.0000 3.4444 -0.5125   -0.5125 0.0000 3.4444
H12 -0.8773 2.5962 0.7660   0.7660 -0.8773 2.5962
H13 0.8773 2.5962 0.7660   0.7660 0.8773 2.5962
H14 0.0000 -3.4444 -0.5125   -0.5125 0.0000 -3.4444
H15 0.8773 -2.5962 0.7660   0.7660 0.8773 -2.5962
H16 -0.8773 -2.5962 0.7660   0.7660 -0.8773 -2.5962
Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
O1 1.2071 2.3943 2.3943 2.8114 2.8114 3.0901 3.0901 3.0901 3.0901 3.8868 2.7898 2.7898 3.8868 2.7898 2.7898
C2 1.2071 1.5241 1.5241 2.5583 2.5583 2.1292 2.1292 2.1292 2.1292 3.4952 2.8247 2.8247 3.4952 2.8247 2.8247
C3 2.3943 1.5241 2.5836 1.5249 3.9424 1.0943 1.0943 2.7834 2.7834 2.1633 2.1683 2.1683 4.7410 4.2564 4.2564
C4 2.3943 1.5241 2.5836 3.9424 1.5249 2.7834 2.7834 1.0943 1.0943 4.7410 4.2564 4.2564 2.1633 2.1683 2.1683
C5 2.8114 2.5583 1.5249 3.9424 5.1160 2.1712 2.1712 4.2052 4.2052 1.0901 1.0889 1.0889 6.0358 5.2678 5.2678
C6 2.8114 2.5583 3.9424 1.5249 5.1160 4.2052 4.2052 2.1712 2.1712 6.0358 5.2678 5.2678 1.0901 1.0889 1.0889
H7 3.0901 2.1292 1.0943 2.7834 2.1712 4.2052 1.7377 3.0735 2.5352 2.5035 3.0778 2.5346 4.8715 4.4258 4.7578
H8 3.0901 2.1292 1.0943 2.7834 2.1712 4.2052 1.7377 2.5352 3.0735 2.5035 2.5346 3.0778 4.8715 4.7578 4.4258
H9 3.0901 2.1292 2.7834 1.0943 4.2052 2.1712 3.0735 2.5352 1.7377 4.8715 4.4258 4.7578 2.5035 3.0778 2.5346
H10 3.0901 2.1292 2.7834 1.0943 4.2052 2.1712 2.5352 3.0735 1.7377 4.8715 4.7578 4.4258 2.5035 2.5346 3.0778
H11 3.8868 3.4952 2.1633 4.7410 1.0901 6.0358 2.5035 2.5035 4.8715 4.8715 1.7673 1.7673 6.8887 6.2364 6.2364
H12 2.7898 2.8247 2.1683 4.2564 1.0889 5.2678 3.0778 2.5346 4.4258 4.7578 1.7673 1.7546 6.2364 5.4809 5.1924
H13 2.7898 2.8247 2.1683 4.2564 1.0889 5.2678 2.5346 3.0778 4.7578 4.4258 1.7673 1.7546 6.2364 5.1924 5.4809
H14 3.8868 3.4952 4.7410 2.1633 6.0358 1.0901 4.8715 4.8715 2.5035 2.5035 6.8887 6.2364 6.2364 1.7673 1.7673
H15 2.7898 2.8247 4.2564 2.1683 5.2678 1.0889 4.4258 4.7578 3.0778 2.5346 6.2364 5.4809 5.1924 1.7673 1.7546
H16 2.7898 2.8247 4.2564 2.1683 5.2678 1.0889 4.7578 4.4258 2.5346 3.0778 6.2364 5.1924 5.4809 1.7673 1.7546
Maximum atom distance is 6.8887Å 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 122.053 O1 C2 C4 122.053
C2 C3 C5 114.085 C2 C4 C6 114.085
C3 C2 C4 115.894
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C3 H7 107.681 C2 C3 H8 107.681
C2 C4 H9 107.681 C2 C4 H10 107.681
C3 C5 H11 110.536 C3 C5 H12 111.014
C3 C5 H13 111.014 C4 C6 H14 110.536
C4 C6 H15 111.014 C4 C6 H16 111.014
C5 C3 H7 110.911 C5 C3 H8 110.911
C6 C4 H9 110.911 C6 C4 H10 110.911
H7 C3 H8 105.110 H9 C4 H10 105.110
H11 C5 H12 108.402 H11 C5 H13 108.402
H12 C5 H13 107.356 H14 C6 H15 108.402
H14 C6 H16 108.402 H15 C6 H16 107.356

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