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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

HF/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 1.2692   1.2692 0.0000 0.0000
C2 0.0000 0.0000 0.0815   0.0815 0.0000 0.0000
C3 0.0000 1.2863 -0.7222   -0.7222 0.0000 1.2863
C4 0.0000 -1.2863 -0.7222   -0.7222 0.0000 -1.2863
C5 0.0000 2.5489 0.1256   0.1256 0.0000 2.5489
C6 0.0000 -2.5489 0.1256   0.1256 0.0000 -2.5489
H7 0.8648 1.2626 -1.3796   -1.3796 0.8648 1.2626
H8 -0.8648 1.2626 -1.3796   -1.3796 -0.8648 1.2626
H9 -0.8648 -1.2626 -1.3796   -1.3796 -0.8648 -1.2626
H10 0.8648 -1.2626 -1.3796   -1.3796 0.8648 -1.2626
H11 0.0000 3.4268 -0.5093   -0.5093 0.0000 3.4268
H12 -0.8726 2.5883 0.7636   0.7636 -0.8726 2.5883
H13 0.8726 2.5883 0.7636   0.7636 0.8726 2.5883
H14 0.0000 -3.4268 -0.5093   -0.5093 0.0000 -3.4268
H15 0.8726 -2.5883 0.7636   0.7636 0.8726 -2.5883
H16 -0.8726 -2.5883 0.7636   0.7636 -0.8726 -2.5883
Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
O1 1.1877 2.3708 2.3708 2.7937 2.7937 3.0592 3.0592 3.0592 3.0592 3.8609 2.7778 2.7778 3.8609 2.7778 2.7778
C2 1.1877 1.5168 1.5168 2.5493 2.5493 2.1159 2.1159 2.1159 2.1159 3.4774 2.8153 2.8153 3.4774 2.8153 2.8153
C3 2.3708 1.5168 2.5726 1.5208 3.9278 1.0866 1.0866 2.7707 2.7707 2.1511 2.1597 2.1597 4.7179 4.2405 4.2405
C4 2.3708 1.5168 2.5726 3.9278 1.5208 2.7707 2.7707 1.0866 1.0866 4.7179 4.2405 4.2405 2.1511 2.1597 2.1597
C5 2.7937 2.5493 1.5208 3.9278 5.0978 2.1606 2.1606 4.1882 4.1882 1.0834 1.0817 1.0817 6.0093 5.2497 5.2497
C6 2.7937 2.5493 3.9278 1.5208 5.0978 4.1882 4.1882 2.1606 2.1606 6.0093 5.2497 5.2497 1.0834 1.0817 1.0817
H7 3.0592 2.1159 1.0866 2.7707 2.1606 4.1882 1.7297 3.0608 2.5252 2.4878 3.0610 2.5201 4.8472 4.4072 4.7373
H8 3.0592 2.1159 1.0866 2.7707 2.1606 4.1882 1.7297 2.5252 3.0608 2.4878 2.5201 3.0610 4.8472 4.7373 4.4072
H9 3.0592 2.1159 2.7707 1.0866 4.1882 2.1606 3.0608 2.5252 1.7297 4.8472 4.4072 4.7373 2.4878 3.0610 2.5201
H10 3.0592 2.1159 2.7707 1.0866 4.1882 2.1606 2.5252 3.0608 1.7297 4.8472 4.7373 4.4072 2.4878 2.5201 3.0610
H11 3.8609 3.4774 2.1511 4.7179 1.0834 6.0093 2.4878 2.4878 4.8472 4.8472 1.7564 1.7564 6.8536 6.2099 6.2099
H12 2.7778 2.8153 2.1597 4.2405 1.0817 5.2497 3.0610 2.5201 4.4072 4.7373 1.7564 1.7452 6.2099 5.4629 5.1766
H13 2.7778 2.8153 2.1597 4.2405 1.0817 5.2497 2.5201 3.0610 4.7373 4.4072 1.7564 1.7452 6.2099 5.1766 5.4629
H14 3.8609 3.4774 4.7179 2.1511 6.0093 1.0834 4.8472 4.8472 2.4878 2.4878 6.8536 6.2099 6.2099 1.7564 1.7564
H15 2.7778 2.8153 4.2405 2.1597 5.2497 1.0817 4.4072 4.7373 3.0610 2.5201 6.2099 5.4629 5.1766 1.7564 1.7452
H16 2.7778 2.8153 4.2405 2.1597 5.2497 1.0817 4.7373 4.4072 2.5201 3.0610 6.2099 5.1766 5.4629 1.7564 1.7452
Maximum atom distance is 6.8536Å 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 122.000 O1 C2 C4 122.000
C2 C3 C5 114.120 C2 C4 C6 114.120
C3 C2 C4 116.001
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C3 H7 107.583 C2 C3 H8 107.583
C2 C4 H9 107.583 C2 C4 H10 107.583
C3 C5 H11 110.246 C3 C5 H12 111.043
C3 C5 H13 111.043 C4 C6 H14 110.246
C4 C6 H15 111.043 C4 C6 H16 111.043
C5 C3 H7 110.818 C5 C3 H8 110.818
C6 C4 H9 110.818 C6 C4 H10 110.818
H7 C3 H8 105.484 H9 C4 H10 105.484
H11 C5 H12 108.430 H11 C5 H13 108.430
H12 C5 H13 107.546 H14 C6 H15 108.430
H14 C6 H16 108.430 H15 C6 H16 107.546

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