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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
CID/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 |
1.2713 |
|
1.2713 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
0.0647 |
|
0.0647 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.2879 |
-0.7322 |
|
-0.7322 |
0.0000 |
1.2879 |
| C4 |
0.0000 |
-1.2879 |
-0.7322 |
|
-0.7322 |
0.0000 |
-1.2879 |
| C5 |
0.0000 |
2.5333 |
0.1372 |
|
0.1372 |
0.0000 |
2.5333 |
| C6 |
0.0000 |
-2.5333 |
0.1372 |
|
0.1372 |
0.0000 |
-2.5333 |
| H7 |
0.8685 |
1.2731 |
-1.3941 |
|
-1.3941 |
0.8685 |
1.2731 |
| H8 |
-0.8685 |
1.2731 |
-1.3941 |
|
-1.3941 |
-0.8685 |
1.2731 |
| H9 |
-0.8685 |
-1.2731 |
-1.3941 |
|
-1.3941 |
-0.8685 |
-1.2731 |
| H10 |
0.8685 |
-1.2731 |
-1.3941 |
|
-1.3941 |
0.8685 |
-1.2731 |
| H11 |
0.0000 |
3.4293 |
-0.4799 |
|
-0.4799 |
0.0000 |
3.4293 |
| H12 |
-0.8760 |
2.5569 |
0.7795 |
|
0.7795 |
-0.8760 |
2.5569 |
| H13 |
0.8760 |
2.5569 |
0.7795 |
|
0.7795 |
0.8760 |
2.5569 |
| H14 |
0.0000 |
-3.4293 |
-0.4799 |
|
-0.4799 |
0.0000 |
-3.4293 |
| H15 |
0.8760 |
-2.5569 |
0.7795 |
|
0.7795 |
0.8760 |
-2.5569 |
| H16 |
-0.8760 |
-2.5569 |
0.7795 |
|
0.7795 |
-0.8760 |
-2.5569 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| O1 |
|
1.2065 |
2.3818 |
2.3818 |
2.7756 |
2.7756 |
3.0788 |
3.0788 |
3.0788 |
3.0788 |
3.8506 |
2.7472 |
2.7472 |
3.8506 |
2.7472 |
2.7472 |
| C2 |
1.2065 |
|
1.5146 |
1.5146 |
2.5344 |
2.5344 |
2.1221 |
2.1221 |
2.1221 |
2.1221 |
3.4723 |
2.7957 |
2.7957 |
3.4723 |
2.7957 |
2.7957 |
| C3 |
2.3818 |
1.5146 |
| 2.5759 |
1.5189 |
3.9189 |
1.0920 |
1.0920 |
2.7841 |
2.7841 |
2.1562 |
2.1594 |
2.1594 |
4.7240 |
4.2232 |
4.2232 |
| C4 |
2.3818 |
1.5146 |
2.5759 |
| 3.9189 |
1.5189 |
2.7841 |
2.7841 |
1.0920 |
1.0920 |
4.7240 |
4.2232 |
4.2232 |
2.1562 |
2.1594 |
2.1594 |
| C5 |
2.7756 |
2.5344 |
1.5189 |
3.9189 |
| 5.0667 |
2.1650 |
2.1650 |
4.1939 |
4.1939 |
1.0880 |
1.0865 |
1.0865 |
5.9945 |
5.2049 |
5.2049 |
| C6 |
2.7756 |
2.5344 |
3.9189 |
1.5189 |
5.0667 |
| 4.1939 |
4.1939 |
2.1650 |
2.1650 |
5.9945 |
5.2049 |
5.2049 |
1.0880 |
1.0865 |
1.0865 |
| H7 |
3.0788 |
2.1221 |
1.0920 |
2.7841 |
2.1650 |
4.1939 |
| 1.7370 |
3.0823 |
2.5463 |
2.4978 |
3.0685 |
2.5243 |
4.8686 |
4.4038 |
4.7368 |
| H8 |
3.0788 |
2.1221 |
1.0920 |
2.7841 |
2.1650 |
4.1939 |
1.7370 |
| 2.5463 |
3.0823 |
2.4978 |
2.5243 |
3.0685 |
4.8686 |
4.7368 |
4.4038 |
| H9 |
3.0788 |
2.1221 |
2.7841 |
1.0920 |
4.1939 |
2.1650 |
3.0823 |
2.5463 |
| 1.7370 |
4.8686 |
4.4038 |
4.7368 |
2.4978 |
3.0685 |
2.5243 |
| H10 |
3.0788 |
2.1221 |
2.7841 |
1.0920 |
4.1939 |
2.1650 |
2.5463 |
3.0823 |
1.7370 |
| 4.8686 |
4.7368 |
4.4038 |
2.4978 |
2.5243 |
3.0685 |
| H11 |
3.8506 |
3.4723 |
2.1562 |
4.7240 |
1.0880 |
5.9945 |
2.4978 |
2.4978 |
4.8686 |
4.8686 |
| 1.7648 |
1.7648 |
6.8586 |
6.1797 |
6.1797 |
| H12 |
2.7472 |
2.7957 |
2.1594 |
4.2232 |
1.0865 |
5.2049 |
3.0685 |
2.5243 |
4.4038 |
4.7368 |
1.7648 |
| 1.7520 |
6.1797 |
5.4056 |
5.1139 |
| H13 |
2.7472 |
2.7957 |
2.1594 |
4.2232 |
1.0865 |
5.2049 |
2.5243 |
3.0685 |
4.7368 |
4.4038 |
1.7648 |
1.7520 |
| 6.1797 |
5.1139 |
5.4056 |
| H14 |
3.8506 |
3.4723 |
4.7240 |
2.1562 |
5.9945 |
1.0880 |
4.8686 |
4.8686 |
2.4978 |
2.4978 |
6.8586 |
6.1797 |
6.1797 |
| 1.7648 |
1.7648 |
| H15 |
2.7472 |
2.7957 |
4.2232 |
2.1594 |
5.2049 |
1.0865 |
4.4038 |
4.7368 |
3.0685 |
2.5243 |
6.1797 |
5.4056 |
5.1139 |
1.7648 |
| 1.7520 |
| H16 |
2.7472 |
2.7957 |
4.2232 |
2.1594 |
5.2049 |
1.0865 |
4.7368 |
4.4038 |
2.5243 |
3.0685 |
6.1797 |
5.1139 |
5.4056 |
1.7648 |
1.7520 |
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Maximum atom distance is 6.8586Å
between atoms H11 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
C3 |
121.749 |
|
O1 |
C2 |
C4 |
121.749 |
|
C2 |
C3 |
C5 |
113.331 |
|
C2 |
C4 |
C6 |
113.331 |
|
C3 |
C2 |
C4 |
116.502 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C3 |
H7 |
107.902 |
|
C2 |
C3 |
H8 |
107.902 |
|
C2 |
C4 |
H9 |
107.902 |
|
C2 |
C4 |
H10 |
107.902 |
|
C3 |
C5 |
H11 |
110.521 |
|
C3 |
C5 |
H12 |
110.866 |
|
C3 |
C5 |
H13 |
110.866 |
|
C4 |
C6 |
H14 |
110.521 |
|
C4 |
C6 |
H15 |
110.866 |
|
C4 |
C6 |
H16 |
110.866 |
|
C5 |
C3 |
H7 |
110.979 |
|
C5 |
C3 |
H8 |
110.979 |
|
C6 |
C4 |
H9 |
110.979 |
|
C6 |
C4 |
H10 |
110.979 |
|
H7 |
C3 |
H8 |
105.371 |
|
H9 |
C4 |
H10 |
105.371 |
|
H11 |
C5 |
H12 |
108.509 |
|
H11 |
C5 |
H13 |
108.509 |
|
H12 |
C5 |
H13 |
107.468 |
|
H14 |
C6 |
H15 |
108.509 |
|
H14 |
C6 |
H16 |
108.509 |
|
H15 |
C6 |
H16 |
107.468 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.