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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

HSEh1PBE/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 1.2761   1.2761 0.0000 0.0000
C2 0.0000 0.0000 0.0626   0.0626 0.0000 0.0000
C3 0.0000 1.2908 -0.7341   -0.7341 0.0000 1.2908
C4 0.0000 -1.2908 -0.7341   -0.7341 0.0000 -1.2908
C5 0.0000 2.5343 0.1372   0.1372 0.0000 2.5343
C6 0.0000 -2.5343 0.1372   0.1372 0.0000 -2.5343
H7 0.8712 1.2728 -1.4038   -1.4038 0.8712 1.2728
H8 -0.8712 1.2728 -1.4038   -1.4038 -0.8712 1.2728
H9 -0.8712 -1.2728 -1.4038   -1.4038 -0.8712 -1.2728
H10 0.8712 -1.2728 -1.4038   -1.4038 0.8712 -1.2728
H11 0.0000 3.4398 -0.4753   -0.4753 0.0000 3.4398
H12 -0.8789 2.5535 0.7862   0.7862 -0.8789 2.5535
H13 0.8789 2.5535 0.7862   0.7862 0.8789 2.5535
H14 0.0000 -3.4398 -0.4753   -0.4753 0.0000 -3.4398
H15 0.8789 -2.5535 0.7862   0.7862 0.8789 -2.5535
H16 -0.8789 -2.5535 0.7862   0.7862 -0.8789 -2.5535
Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
O1 1.2135 2.3889 2.3889 2.7784 2.7784 3.0921 3.0921 3.0921 3.0921 3.8600 2.7446 2.7446 3.8600 2.7446 2.7446
C2 1.2135 1.5169 1.5169 2.5354 2.5354 2.1283 2.1283 2.1283 2.1283 3.4817 2.7958 2.7958 3.4817 2.7958 2.7958
C3 2.3889 1.5169 2.5815 1.5184 3.9230 1.0990 1.0990 2.7891 2.7891 2.1646 2.1629 2.1629 4.7377 4.2264 4.2264
C4 2.3889 1.5169 2.5815 3.9230 1.5184 2.7891 2.7891 1.0990 1.0990 4.7377 4.2264 4.2264 2.1646 2.1629 2.1629
C5 2.7784 2.5354 1.5184 3.9230 5.0685 2.1737 2.1737 4.1985 4.1985 1.0933 1.0927 1.0927 6.0054 5.2038 5.2038
C6 2.7784 2.5354 3.9230 1.5184 5.0685 4.1985 4.1985 2.1737 2.1737 6.0054 5.2038 5.2038 1.0933 1.0927 1.0927
H7 3.0921 2.1283 1.0990 2.7891 2.1737 4.1985 1.7424 3.0848 2.5456 2.5134 3.0821 2.5370 4.8816 4.4087 4.7434
H8 3.0921 2.1283 1.0990 2.7891 2.1737 4.1985 1.7424 2.5456 3.0848 2.5134 2.5370 3.0821 4.8816 4.7434 4.4087
H9 3.0921 2.1283 2.7891 1.0990 4.1985 2.1737 3.0848 2.5456 1.7424 4.8816 4.4087 4.7434 2.5134 3.0821 2.5370
H10 3.0921 2.1283 2.7891 1.0990 4.1985 2.1737 2.5456 3.0848 1.7424 4.8816 4.7434 4.4087 2.5134 2.5370 3.0821
H11 3.8600 3.4817 2.1646 4.7377 1.0933 6.0054 2.5134 2.5134 4.8816 4.8816 1.7746 1.7746 6.8797 6.1874 6.1874
H12 2.7446 2.7958 2.1629 4.2264 1.0927 5.2038 3.0821 2.5370 4.4087 4.7434 1.7746 1.7578 6.1874 5.4011 5.1071
H13 2.7446 2.7958 2.1629 4.2264 1.0927 5.2038 2.5370 3.0821 4.7434 4.4087 1.7746 1.7578 6.1874 5.1071 5.4011
H14 3.8600 3.4817 4.7377 2.1646 6.0054 1.0933 4.8816 4.8816 2.5134 2.5134 6.8797 6.1874 6.1874 1.7746 1.7746
H15 2.7446 2.7958 4.2264 2.1629 5.2038 1.0927 4.4087 4.7434 3.0821 2.5370 6.1874 5.4011 5.1071 1.7746 1.7578
H16 2.7446 2.7958 4.2264 2.1629 5.2038 1.0927 4.7434 4.4087 2.5370 3.0821 6.1874 5.1071 5.4011 1.7746 1.7578
Maximum atom distance is 6.8797Å 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 121.686 O1 C2 C4 121.686
C2 C3 C5 113.294 C2 C4 C6 113.294
C3 C2 C4 116.628
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C3 H7 107.829 C2 C3 H8 107.829
C2 C4 H9 107.829 C2 C4 H10 107.829
C3 C5 H11 110.905 C3 C5 H12 110.809
C3 C5 H13 110.809 C4 C6 H14 110.905
C4 C6 H15 110.809 C4 C6 H16 110.809
C5 C3 H7 111.290 C5 C3 H8 111.290
C6 C4 H9 111.290 C6 C4 H10 111.290
H7 C3 H8 104.878 H9 C4 H10 104.878
H11 C5 H12 108.550 H11 C5 H13 108.550
H12 C5 H13 107.095 H14 C6 H15 108.550
H14 C6 H16 108.550 H15 C6 H16 107.095

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