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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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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/SDD
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
0.0000 |
0.0000 |
1.2896 |
|
1.2896 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
0.0653 |
|
0.0653 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.2934 |
-0.7339 |
|
-0.7339 |
0.0000 |
1.2934 |
| C4 |
0.0000 |
-1.2934 |
-0.7339 |
|
-0.7339 |
0.0000 |
-1.2934 |
| C5 |
0.0000 |
2.5586 |
0.1307 |
|
0.1307 |
0.0000 |
2.5586 |
| C6 |
0.0000 |
-2.5586 |
0.1307 |
|
0.1307 |
0.0000 |
-2.5586 |
| H7 |
0.8669 |
1.2813 |
-1.3891 |
|
-1.3891 |
0.8669 |
1.2813 |
| H8 |
-0.8669 |
1.2813 |
-1.3891 |
|
-1.3891 |
-0.8669 |
1.2813 |
| H9 |
-0.8669 |
-1.2813 |
-1.3891 |
|
-1.3891 |
-0.8669 |
-1.2813 |
| H10 |
0.8669 |
-1.2813 |
-1.3891 |
|
-1.3891 |
0.8669 |
-1.2813 |
| H11 |
0.0000 |
3.4422 |
-0.4979 |
|
-0.4979 |
0.0000 |
3.4422 |
| H12 |
-0.8723 |
2.5915 |
0.7705 |
|
0.7705 |
-0.8723 |
2.5915 |
| H13 |
0.8723 |
2.5915 |
0.7705 |
|
0.7705 |
0.8723 |
2.5915 |
| H14 |
0.0000 |
-3.4422 |
-0.4979 |
|
-0.4979 |
0.0000 |
-3.4422 |
| H15 |
0.8723 |
-2.5915 |
0.7705 |
|
0.7705 |
0.8723 |
-2.5915 |
| H16 |
-0.8723 |
-2.5915 |
0.7705 |
|
0.7705 |
-0.8723 |
-2.5915 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| O1 |
|
1.2244 |
2.4016 |
2.4016 |
2.8089 |
2.8089 |
3.0934 |
3.0934 |
3.0934 |
3.0934 |
3.8787 |
2.7833 |
2.7833 |
3.8787 |
2.7833 |
2.7833 |
| C2 |
1.2244 |
|
1.5204 |
1.5204 |
2.5595 |
2.5595 |
2.1233 |
2.1233 |
2.1233 |
2.1233 |
3.4880 |
2.8239 |
2.8239 |
3.4880 |
2.8239 |
2.8239 |
| C3 |
2.4016 |
1.5204 |
| 2.5868 |
1.5324 |
3.9479 |
1.0868 |
1.0868 |
2.7947 |
2.7947 |
2.1617 |
2.1700 |
2.1700 |
4.7415 |
4.2564 |
4.2564 |
| C4 |
2.4016 |
1.5204 |
2.5868 |
| 3.9479 |
1.5324 |
2.7947 |
2.7947 |
1.0868 |
1.0868 |
4.7415 |
4.2564 |
4.2564 |
2.1617 |
2.1700 |
2.1700 |
| C5 |
2.8089 |
2.5595 |
1.5324 |
3.9479 |
| 5.1173 |
2.1664 |
2.1664 |
4.2198 |
4.2198 |
1.0844 |
1.0823 |
1.0823 |
6.0337 |
5.2626 |
5.2626 |
| C6 |
2.8089 |
2.5595 |
3.9479 |
1.5324 |
5.1173 |
| 4.2198 |
4.2198 |
2.1664 |
2.1664 |
6.0337 |
5.2626 |
5.2626 |
1.0844 |
1.0823 |
1.0823 |
| H7 |
3.0934 |
2.1233 |
1.0868 |
2.7947 |
2.1664 |
4.2198 |
| 1.7339 |
3.0940 |
2.5626 |
2.4931 |
3.0669 |
2.5260 |
4.8844 |
4.4343 |
4.7632 |
| H8 |
3.0934 |
2.1233 |
1.0868 |
2.7947 |
2.1664 |
4.2198 |
1.7339 |
| 2.5626 |
3.0940 |
2.4931 |
2.5260 |
3.0669 |
4.8844 |
4.7632 |
4.4343 |
| H9 |
3.0934 |
2.1233 |
2.7947 |
1.0868 |
4.2198 |
2.1664 |
3.0940 |
2.5626 |
| 1.7339 |
4.8844 |
4.4343 |
4.7632 |
2.4931 |
3.0669 |
2.5260 |
| H10 |
3.0934 |
2.1233 |
2.7947 |
1.0868 |
4.2198 |
2.1664 |
2.5626 |
3.0940 |
1.7339 |
| 4.8844 |
4.7632 |
4.4343 |
2.4931 |
2.5260 |
3.0669 |
| H11 |
3.8787 |
3.4880 |
2.1617 |
4.7415 |
1.0844 |
6.0337 |
2.4931 |
2.4931 |
4.8844 |
4.8844 |
| 1.7588 |
1.7588 |
6.8844 |
6.2270 |
6.2270 |
| H12 |
2.7833 |
2.8239 |
2.1700 |
4.2564 |
1.0823 |
5.2626 |
3.0669 |
2.5260 |
4.4343 |
4.7632 |
1.7588 |
| 1.7446 |
6.2270 |
5.4688 |
5.1831 |
| H13 |
2.7833 |
2.8239 |
2.1700 |
4.2564 |
1.0823 |
5.2626 |
2.5260 |
3.0669 |
4.7632 |
4.4343 |
1.7588 |
1.7446 |
| 6.2270 |
5.1831 |
5.4688 |
| H14 |
3.8787 |
3.4880 |
4.7415 |
2.1617 |
6.0337 |
1.0844 |
4.8844 |
4.8844 |
2.4931 |
2.4931 |
6.8844 |
6.2270 |
6.2270 |
| 1.7588 |
1.7588 |
| H15 |
2.7833 |
2.8239 |
4.2564 |
2.1700 |
5.2626 |
1.0823 |
4.4343 |
4.7632 |
3.0669 |
2.5260 |
6.2270 |
5.4688 |
5.1831 |
1.7588 |
| 1.7446 |
| H16 |
2.7833 |
2.8239 |
4.2564 |
2.1700 |
5.2626 |
1.0823 |
4.7632 |
4.4343 |
2.5260 |
3.0669 |
6.2270 |
5.1831 |
5.4688 |
1.7588 |
1.7446 |
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Maximum atom distance is 6.8844Å
between atoms H11 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
C3 |
121.710 |
|
O1 |
C2 |
C4 |
121.710 |
|
C2 |
C3 |
C5 |
113.944 |
|
C2 |
C4 |
C6 |
113.944 |
|
C3 |
C2 |
C4 |
116.581 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C3 |
H7 |
107.905 |
|
C2 |
C3 |
H8 |
107.905 |
|
C2 |
C4 |
H9 |
107.905 |
|
C2 |
C4 |
H10 |
107.905 |
|
C3 |
C5 |
H11 |
110.222 |
|
C3 |
C5 |
H12 |
111.015 |
|
C3 |
C5 |
H13 |
111.015 |
|
C4 |
C6 |
H14 |
110.222 |
|
C4 |
C6 |
H15 |
111.015 |
|
C4 |
C6 |
H16 |
111.015 |
|
C5 |
C3 |
H7 |
110.450 |
|
C5 |
C3 |
H8 |
110.450 |
|
C6 |
C4 |
H9 |
110.450 |
|
C6 |
C4 |
H10 |
110.450 |
|
H7 |
C3 |
H8 |
105.822 |
|
H9 |
C4 |
H10 |
105.822 |
|
H11 |
C5 |
H12 |
108.537 |
|
H11 |
C5 |
H13 |
108.537 |
|
H12 |
C5 |
H13 |
107.416 |
|
H14 |
C6 |
H15 |
108.537 |
|
H14 |
C6 |
H16 |
108.537 |
|
H15 |
C6 |
H16 |
107.416 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.