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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
MP2/6-31G*
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
0.0000 |
0.0000 |
1.2901 |
|
1.2901 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
0.0674 |
|
0.0674 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.2908 |
-0.7407 |
|
-0.7407 |
0.0000 |
1.2908 |
| C4 |
0.0000 |
-1.2908 |
-0.7407 |
|
-0.7407 |
0.0000 |
-1.2908 |
| C5 |
0.0000 |
2.5354 |
0.1356 |
|
0.1356 |
0.0000 |
2.5354 |
| C6 |
0.0000 |
-2.5354 |
0.1356 |
|
0.1356 |
0.0000 |
-2.5354 |
| H7 |
0.8741 |
1.2772 |
-1.4054 |
|
-1.4054 |
0.8741 |
1.2772 |
| H8 |
-0.8741 |
1.2772 |
-1.4054 |
|
-1.4054 |
-0.8741 |
1.2772 |
| H9 |
-0.8741 |
-1.2772 |
-1.4054 |
|
-1.4054 |
-0.8741 |
-1.2772 |
| H10 |
0.8741 |
-1.2772 |
-1.4054 |
|
-1.4054 |
0.8741 |
-1.2772 |
| H11 |
0.0000 |
3.4377 |
-0.4821 |
|
-0.4821 |
0.0000 |
3.4377 |
| H12 |
-0.8812 |
2.5541 |
0.7804 |
|
0.7804 |
-0.8812 |
2.5541 |
| H13 |
0.8812 |
2.5541 |
0.7804 |
|
0.7804 |
0.8812 |
2.5541 |
| H14 |
0.0000 |
-3.4377 |
-0.4821 |
|
-0.4821 |
0.0000 |
-3.4377 |
| H15 |
0.8812 |
-2.5541 |
0.7804 |
|
0.7804 |
0.8812 |
-2.5541 |
| H16 |
-0.8812 |
-2.5541 |
0.7804 |
|
0.7804 |
-0.8812 |
-2.5541 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| O1 |
|
1.2226 |
2.4063 |
2.4063 |
2.7859 |
2.7859 |
3.1082 |
3.1082 |
3.1082 |
3.1082 |
3.8676 |
2.7495 |
2.7495 |
3.8676 |
2.7495 |
2.7495 |
| C2 |
1.2226 |
|
1.5229 |
1.5229 |
2.5363 |
2.5363 |
2.1364 |
2.1364 |
2.1364 |
2.1364 |
3.4813 |
2.7943 |
2.7943 |
3.4813 |
2.7943 |
2.7943 |
| C3 |
2.4063 |
1.5229 |
| 2.5816 |
1.5221 |
3.9253 |
1.0982 |
1.0982 |
2.7929 |
2.7929 |
2.1624 |
2.1648 |
2.1648 |
4.7356 |
4.2277 |
4.2277 |
| C4 |
2.4063 |
1.5229 |
2.5816 |
| 3.9253 |
1.5221 |
2.7929 |
2.7929 |
1.0982 |
1.0982 |
4.7356 |
4.2277 |
4.2277 |
2.1624 |
2.1648 |
2.1648 |
| C5 |
2.7859 |
2.5363 |
1.5221 |
3.9253 |
| 5.0708 |
2.1730 |
2.1730 |
4.2041 |
4.2041 |
1.0935 |
1.0921 |
1.0921 |
6.0049 |
5.2053 |
5.2053 |
| C6 |
2.7859 |
2.5363 |
3.9253 |
1.5221 |
5.0708 |
| 4.2041 |
4.2041 |
2.1730 |
2.1730 |
6.0049 |
5.2053 |
5.2053 |
1.0935 |
1.0921 |
1.0921 |
| H7 |
3.1082 |
2.1364 |
1.0982 |
2.7929 |
2.1730 |
4.2041 |
| 1.7482 |
3.0953 |
2.5543 |
2.5069 |
3.0805 |
2.5315 |
4.8833 |
4.4109 |
4.7474 |
| H8 |
3.1082 |
2.1364 |
1.0982 |
2.7929 |
2.1730 |
4.2041 |
1.7482 |
| 2.5543 |
3.0953 |
2.5069 |
2.5315 |
3.0805 |
4.8833 |
4.7474 |
4.4109 |
| H9 |
3.1082 |
2.1364 |
2.7929 |
1.0982 |
4.2041 |
2.1730 |
3.0953 |
2.5543 |
| 1.7482 |
4.8833 |
4.4109 |
4.7474 |
2.5069 |
3.0805 |
2.5315 |
| H10 |
3.1082 |
2.1364 |
2.7929 |
1.0982 |
4.2041 |
2.1730 |
2.5543 |
3.0953 |
1.7482 |
| 4.8833 |
4.7474 |
4.4109 |
2.5069 |
2.5315 |
3.0805 |
| H11 |
3.8676 |
3.4813 |
2.1624 |
4.7356 |
1.0935 |
6.0049 |
2.5069 |
2.5069 |
4.8833 |
4.8833 |
| 1.7752 |
1.7752 |
6.8754 |
6.1865 |
6.1865 |
| H12 |
2.7495 |
2.7943 |
2.1648 |
4.2277 |
1.0921 |
5.2053 |
3.0805 |
2.5315 |
4.4109 |
4.7474 |
1.7752 |
| 1.7625 |
6.1865 |
5.4037 |
5.1082 |
| H13 |
2.7495 |
2.7943 |
2.1648 |
4.2277 |
1.0921 |
5.2053 |
2.5315 |
3.0805 |
4.7474 |
4.4109 |
1.7752 |
1.7625 |
| 6.1865 |
5.1082 |
5.4037 |
| H14 |
3.8676 |
3.4813 |
4.7356 |
2.1624 |
6.0049 |
1.0935 |
4.8833 |
4.8833 |
2.5069 |
2.5069 |
6.8754 |
6.1865 |
6.1865 |
| 1.7752 |
1.7752 |
| H15 |
2.7495 |
2.7943 |
4.2277 |
2.1648 |
5.2053 |
1.0921 |
4.4109 |
4.7474 |
3.0805 |
2.5315 |
6.1865 |
5.4037 |
5.1082 |
1.7752 |
| 1.7625 |
| H16 |
2.7495 |
2.7943 |
4.2277 |
2.1648 |
5.2053 |
1.0921 |
4.7474 |
4.4109 |
2.5315 |
3.0805 |
6.1865 |
5.1082 |
5.4037 |
1.7752 |
1.7625 |
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Maximum atom distance is 6.8754Å
between atoms H11 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
C3 |
122.050 |
|
O1 |
C2 |
C4 |
122.050 |
|
C2 |
C3 |
C5 |
112.802 |
|
C2 |
C4 |
C6 |
112.802 |
|
C3 |
C2 |
C4 |
115.901 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C3 |
H7 |
108.098 |
|
C2 |
C3 |
H8 |
108.098 |
|
C2 |
C4 |
H9 |
108.098 |
|
C2 |
C4 |
H10 |
108.098 |
|
C3 |
C5 |
H11 |
110.458 |
|
C3 |
C5 |
H12 |
110.728 |
|
C3 |
C5 |
H13 |
110.728 |
|
C4 |
C6 |
H14 |
110.458 |
|
C4 |
C6 |
H15 |
110.728 |
|
C4 |
C6 |
H16 |
110.728 |
|
C5 |
C3 |
H7 |
111.014 |
|
C5 |
C3 |
H8 |
111.014 |
|
C6 |
C4 |
H9 |
111.014 |
|
C6 |
C4 |
H10 |
111.014 |
|
H7 |
C3 |
H8 |
105.489 |
|
H9 |
C4 |
H10 |
105.489 |
|
H11 |
C5 |
H12 |
108.627 |
|
H11 |
C5 |
H13 |
108.627 |
|
H12 |
C5 |
H13 |
107.585 |
|
H14 |
C6 |
H15 |
108.627 |
|
H14 |
C6 |
H16 |
108.627 |
|
H15 |
C6 |
H16 |
107.585 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.