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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
CCD/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 |
1.3034 |
|
1.3034 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
0.0533 |
|
0.0533 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.3067 |
-0.7462 |
|
-0.7462 |
0.0000 |
1.3067 |
| C4 |
0.0000 |
-1.3067 |
-0.7462 |
|
-0.7462 |
0.0000 |
-1.3067 |
| C5 |
0.0000 |
2.5716 |
0.1399 |
|
0.1399 |
0.0000 |
2.5716 |
| C6 |
0.0000 |
-2.5716 |
0.1399 |
|
0.1399 |
0.0000 |
-2.5716 |
| H7 |
0.8827 |
1.2997 |
-1.4142 |
|
-1.4142 |
0.8827 |
1.2997 |
| H8 |
-0.8827 |
1.2997 |
-1.4142 |
|
-1.4142 |
-0.8827 |
1.2997 |
| H9 |
-0.8827 |
-1.2997 |
-1.4142 |
|
-1.4142 |
-0.8827 |
-1.2997 |
| H10 |
0.8827 |
-1.2997 |
-1.4142 |
|
-1.4142 |
0.8827 |
-1.2997 |
| H11 |
0.0000 |
3.4778 |
-0.4872 |
|
-0.4872 |
0.0000 |
3.4778 |
| H12 |
-0.8882 |
2.5934 |
0.7897 |
|
0.7897 |
-0.8882 |
2.5934 |
| H13 |
0.8882 |
2.5934 |
0.7897 |
|
0.7897 |
0.8882 |
2.5934 |
| H14 |
0.0000 |
-3.4778 |
-0.4872 |
|
-0.4872 |
0.0000 |
-3.4778 |
| H15 |
0.8882 |
-2.5934 |
0.7897 |
|
0.7897 |
0.8882 |
-2.5934 |
| H16 |
-0.8882 |
-2.5934 |
0.7897 |
|
0.7897 |
-0.8882 |
-2.5934 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| O1 |
|
1.2501 |
2.4307 |
2.4307 |
2.8225 |
2.8225 |
3.1390 |
3.1390 |
3.1390 |
3.1390 |
3.9117 |
2.7890 |
2.7890 |
3.9117 |
2.7890 |
2.7890 |
| C2 |
1.2501 |
|
1.5319 |
1.5319 |
2.5730 |
2.5730 |
2.1498 |
2.1498 |
2.1498 |
2.1498 |
3.5196 |
2.8385 |
2.8385 |
3.5196 |
2.8385 |
2.8385 |
| C3 |
2.4307 |
1.5319 |
| 2.6134 |
1.5444 |
3.9782 |
1.1069 |
1.1069 |
2.8317 |
2.8317 |
2.1865 |
2.1917 |
2.1917 |
4.7915 |
4.2847 |
4.2847 |
| C4 |
2.4307 |
1.5319 |
2.6134 |
| 3.9782 |
1.5444 |
2.8317 |
2.8317 |
1.1069 |
1.1069 |
4.7915 |
4.2847 |
4.2847 |
2.1865 |
2.1917 |
2.1917 |
| C5 |
2.8225 |
2.5730 |
1.5444 |
3.9782 |
| 5.1431 |
2.1936 |
2.1936 |
4.2639 |
4.2639 |
1.1021 |
1.1007 |
1.1007 |
6.0818 |
5.2809 |
5.2809 |
| C6 |
2.8225 |
2.5730 |
3.9782 |
1.5444 |
5.1431 |
| 4.2639 |
4.2639 |
2.1936 |
2.1936 |
6.0818 |
5.2809 |
5.2809 |
1.1021 |
1.1007 |
1.1007 |
| H7 |
3.1390 |
2.1498 |
1.1069 |
2.8317 |
2.1936 |
4.2639 |
| 1.7653 |
3.1422 |
2.5994 |
2.5264 |
3.1091 |
2.5555 |
4.9460 |
4.4736 |
4.8114 |
| H8 |
3.1390 |
2.1498 |
1.1069 |
2.8317 |
2.1936 |
4.2639 |
1.7653 |
| 2.5994 |
3.1422 |
2.5264 |
2.5555 |
3.1091 |
4.9460 |
4.8114 |
4.4736 |
| H9 |
3.1390 |
2.1498 |
2.8317 |
1.1069 |
4.2639 |
2.1936 |
3.1422 |
2.5994 |
| 1.7653 |
4.9460 |
4.4736 |
4.8114 |
2.5264 |
3.1091 |
2.5555 |
| H10 |
3.1390 |
2.1498 |
2.8317 |
1.1069 |
4.2639 |
2.1936 |
2.5994 |
3.1422 |
1.7653 |
| 4.9460 |
4.8114 |
4.4736 |
2.5264 |
2.5555 |
3.1091 |
| H11 |
3.9117 |
3.5196 |
2.1865 |
4.7915 |
1.1021 |
6.0818 |
2.5264 |
2.5264 |
4.9460 |
4.9460 |
| 1.7893 |
1.7893 |
6.9557 |
6.2673 |
6.2673 |
| H12 |
2.7890 |
2.8385 |
2.1917 |
4.2847 |
1.1007 |
5.2809 |
3.1091 |
2.5555 |
4.4736 |
4.8114 |
1.7893 |
| 1.7764 |
6.2673 |
5.4826 |
5.1868 |
| H13 |
2.7890 |
2.8385 |
2.1917 |
4.2847 |
1.1007 |
5.2809 |
2.5555 |
3.1091 |
4.8114 |
4.4736 |
1.7893 |
1.7764 |
| 6.2673 |
5.1868 |
5.4826 |
| H14 |
3.9117 |
3.5196 |
4.7915 |
2.1865 |
6.0818 |
1.1021 |
4.9460 |
4.9460 |
2.5264 |
2.5264 |
6.9557 |
6.2673 |
6.2673 |
| 1.7893 |
1.7893 |
| H15 |
2.7890 |
2.8385 |
4.2847 |
2.1917 |
5.2809 |
1.1007 |
4.4736 |
4.8114 |
3.1091 |
2.5555 |
6.2673 |
5.4826 |
5.1868 |
1.7893 |
| 1.7764 |
| H16 |
2.7890 |
2.8385 |
4.2847 |
2.1917 |
5.2809 |
1.1007 |
4.8114 |
4.4736 |
2.5555 |
3.1091 |
6.2673 |
5.1868 |
5.4826 |
1.7893 |
1.7764 |
|
Maximum atom distance is 6.9557Å
between atoms H11 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
C3 |
121.461 |
|
O1 |
C2 |
C4 |
121.461 |
|
C2 |
C3 |
C5 |
113.524 |
|
C2 |
C4 |
C6 |
113.524 |
|
C3 |
C2 |
C4 |
117.078 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C3 |
H7 |
108.033 |
|
C2 |
C3 |
H8 |
108.033 |
|
C2 |
C4 |
H9 |
108.033 |
|
C2 |
C4 |
H10 |
108.033 |
|
C3 |
C5 |
H11 |
110.303 |
|
C3 |
C5 |
H12 |
110.791 |
|
C3 |
C5 |
H13 |
110.791 |
|
C4 |
C6 |
H14 |
110.303 |
|
C4 |
C6 |
H15 |
110.791 |
|
C4 |
C6 |
H16 |
110.791 |
|
C5 |
C3 |
H7 |
110.572 |
|
C5 |
C3 |
H8 |
110.572 |
|
C6 |
C4 |
H9 |
110.572 |
|
C6 |
C4 |
H10 |
110.572 |
|
H7 |
C3 |
H8 |
105.765 |
|
H9 |
C4 |
H10 |
105.765 |
|
H11 |
C5 |
H12 |
108.640 |
|
H11 |
C5 |
H13 |
108.640 |
|
H12 |
C5 |
H13 |
107.592 |
|
H14 |
C6 |
H15 |
108.640 |
|
H14 |
C6 |
H16 |
108.640 |
|
H15 |
C6 |
H16 |
107.592 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.