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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/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 |
1.2649 |
|
1.2649 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
0.0719 |
|
0.0719 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.2903 |
-0.7291 |
|
-0.7291 |
0.0000 |
1.2903 |
| C4 |
0.0000 |
-1.2903 |
-0.7291 |
|
-0.7291 |
0.0000 |
-1.2903 |
| C5 |
0.0000 |
2.5448 |
0.1355 |
|
0.1355 |
0.0000 |
2.5448 |
| C6 |
0.0000 |
-2.5448 |
0.1355 |
|
0.1355 |
0.0000 |
-2.5448 |
| H7 |
0.8666 |
1.2744 |
-1.3878 |
|
-1.3878 |
0.8666 |
1.2744 |
| H8 |
-0.8666 |
1.2744 |
-1.3878 |
|
-1.3878 |
-0.8666 |
1.2744 |
| H9 |
-0.8666 |
-1.2744 |
-1.3878 |
|
-1.3878 |
-0.8666 |
-1.2744 |
| H10 |
0.8666 |
-1.2744 |
-1.3878 |
|
-1.3878 |
0.8666 |
-1.2744 |
| H11 |
0.0000 |
3.4330 |
-0.4880 |
|
-0.4880 |
0.0000 |
3.4330 |
| H12 |
-0.8739 |
2.5751 |
0.7750 |
|
0.7750 |
-0.8739 |
2.5751 |
| H13 |
0.8739 |
2.5751 |
0.7750 |
|
0.7750 |
0.8739 |
2.5751 |
| H14 |
0.0000 |
-3.4330 |
-0.4880 |
|
-0.4880 |
0.0000 |
-3.4330 |
| H15 |
0.8739 |
-2.5751 |
0.7750 |
|
0.7750 |
0.8739 |
-2.5751 |
| H16 |
-0.8739 |
-2.5751 |
0.7750 |
|
0.7750 |
-0.8739 |
-2.5751 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| O1 |
|
1.1930 |
2.3751 |
2.3751 |
2.7842 |
2.7842 |
3.0679 |
3.0679 |
3.0679 |
3.0679 |
3.8547 |
2.7631 |
2.7631 |
3.8547 |
2.7631 |
2.7631 |
| C2 |
1.1930 |
|
1.5187 |
1.5187 |
2.5456 |
2.5456 |
2.1227 |
2.1227 |
2.1227 |
2.1227 |
3.4784 |
2.8088 |
2.8088 |
3.4784 |
2.8088 |
2.8088 |
| C3 |
2.3751 |
1.5187 |
| 2.5806 |
1.5236 |
3.9314 |
1.0886 |
1.0886 |
2.7861 |
2.7861 |
2.1563 |
2.1626 |
2.1626 |
4.7295 |
4.2388 |
4.2388 |
| C4 |
2.3751 |
1.5187 |
2.5806 |
| 3.9314 |
1.5236 |
2.7861 |
2.7861 |
1.0886 |
1.0886 |
4.7295 |
4.2388 |
4.2388 |
2.1563 |
2.1626 |
2.1626 |
| C5 |
2.7842 |
2.5456 |
1.5236 |
3.9314 |
| 5.0897 |
2.1646 |
2.1646 |
4.2021 |
4.2021 |
1.0852 |
1.0834 |
1.0834 |
6.0103 |
5.2332 |
5.2332 |
| C6 |
2.7842 |
2.5456 |
3.9314 |
1.5236 |
5.0897 |
| 4.2021 |
4.2021 |
2.1646 |
2.1646 |
6.0103 |
5.2332 |
5.2332 |
1.0852 |
1.0834 |
1.0834 |
| H7 |
3.0679 |
2.1227 |
1.0886 |
2.7861 |
2.1646 |
4.2021 |
| 1.7333 |
3.0823 |
2.5488 |
2.4941 |
3.0658 |
2.5238 |
4.8704 |
4.4155 |
4.7461 |
| H8 |
3.0679 |
2.1227 |
1.0886 |
2.7861 |
2.1646 |
4.2021 |
1.7333 |
| 2.5488 |
3.0823 |
2.4941 |
2.5238 |
3.0658 |
4.8704 |
4.7461 |
4.4155 |
| H9 |
3.0679 |
2.1227 |
2.7861 |
1.0886 |
4.2021 |
2.1646 |
3.0823 |
2.5488 |
| 1.7333 |
4.8704 |
4.4155 |
4.7461 |
2.4941 |
3.0658 |
2.5238 |
| H10 |
3.0679 |
2.1227 |
2.7861 |
1.0886 |
4.2021 |
2.1646 |
2.5488 |
3.0823 |
1.7333 |
| 4.8704 |
4.7461 |
4.4155 |
2.4941 |
2.5238 |
3.0658 |
| H11 |
3.8547 |
3.4784 |
2.1563 |
4.7295 |
1.0852 |
6.0103 |
2.4941 |
2.4941 |
4.8704 |
4.8704 |
| 1.7593 |
1.7593 |
6.8661 |
6.2013 |
6.2013 |
| H12 |
2.7631 |
2.8088 |
2.1626 |
4.2388 |
1.0834 |
5.2332 |
3.0658 |
2.5238 |
4.4155 |
4.7461 |
1.7593 |
| 1.7478 |
6.2013 |
5.4387 |
5.1502 |
| H13 |
2.7631 |
2.8088 |
2.1626 |
4.2388 |
1.0834 |
5.2332 |
2.5238 |
3.0658 |
4.7461 |
4.4155 |
1.7593 |
1.7478 |
| 6.2013 |
5.1502 |
5.4387 |
| H14 |
3.8547 |
3.4784 |
4.7295 |
2.1563 |
6.0103 |
1.0852 |
4.8704 |
4.8704 |
2.4941 |
2.4941 |
6.8661 |
6.2013 |
6.2013 |
| 1.7593 |
1.7593 |
| H15 |
2.7631 |
2.8088 |
4.2388 |
2.1626 |
5.2332 |
1.0834 |
4.4155 |
4.7461 |
3.0658 |
2.5238 |
6.2013 |
5.4387 |
5.1502 |
1.7593 |
| 1.7478 |
| H16 |
2.7631 |
2.8088 |
4.2388 |
2.1626 |
5.2332 |
1.0834 |
4.7461 |
4.4155 |
2.5238 |
3.0658 |
6.2013 |
5.1502 |
5.4387 |
1.7593 |
1.7478 |
|
Maximum atom distance is 6.8661Å
between atoms H11 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
C3 |
121.834 |
|
O1 |
C2 |
C4 |
121.834 |
|
C2 |
C3 |
C5 |
113.593 |
|
C2 |
C4 |
C6 |
113.593 |
|
C3 |
C2 |
C4 |
116.332 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C3 |
H7 |
107.861 |
|
C2 |
C3 |
H8 |
107.861 |
|
C2 |
C4 |
H9 |
107.861 |
|
C2 |
C4 |
H10 |
107.861 |
|
C3 |
C5 |
H11 |
110.361 |
|
C3 |
C5 |
H12 |
110.978 |
|
C3 |
C5 |
H13 |
110.978 |
|
C4 |
C6 |
H14 |
110.361 |
|
C4 |
C6 |
H15 |
110.978 |
|
C4 |
C6 |
H16 |
110.978 |
|
C5 |
C3 |
H7 |
110.814 |
|
C5 |
C3 |
H8 |
110.814 |
|
C6 |
C4 |
H9 |
110.814 |
|
C6 |
C4 |
H10 |
110.814 |
|
H7 |
C3 |
H8 |
105.515 |
|
H9 |
C4 |
H10 |
105.515 |
|
H11 |
C5 |
H12 |
108.440 |
|
H11 |
C5 |
H13 |
108.440 |
|
H12 |
C5 |
H13 |
107.541 |
|
H14 |
C6 |
H15 |
108.440 |
|
H14 |
C6 |
H16 |
108.440 |
|
H15 |
C6 |
H16 |
107.541 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.