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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/CEP-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 |
1.2908 |
|
1.2908 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
0.0856 |
|
0.0856 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.2999 |
-0.7268 |
|
-0.7268 |
0.0000 |
1.2999 |
| C4 |
0.0000 |
-1.2999 |
-0.7268 |
|
-0.7268 |
0.0000 |
-1.2999 |
| C5 |
0.0000 |
2.5680 |
0.1405 |
|
0.1405 |
0.0000 |
2.5680 |
| C6 |
0.0000 |
-2.5680 |
0.1405 |
|
0.1405 |
0.0000 |
-2.5680 |
| H7 |
0.8720 |
1.2796 |
-1.3847 |
|
-1.3847 |
0.8720 |
1.2796 |
| H8 |
-0.8720 |
1.2796 |
-1.3847 |
|
-1.3847 |
-0.8720 |
1.2796 |
| H9 |
-0.8720 |
-1.2796 |
-1.3847 |
|
-1.3847 |
-0.8720 |
-1.2796 |
| H10 |
0.8720 |
-1.2796 |
-1.3847 |
|
-1.3847 |
0.8720 |
-1.2796 |
| H11 |
0.0000 |
3.4562 |
-0.4936 |
|
-0.4936 |
0.0000 |
3.4562 |
| H12 |
-0.8795 |
2.6000 |
0.7825 |
|
0.7825 |
-0.8795 |
2.6000 |
| H13 |
0.8795 |
2.6000 |
0.7825 |
|
0.7825 |
0.8795 |
2.6000 |
| H14 |
0.0000 |
-3.4562 |
-0.4936 |
|
-0.4936 |
0.0000 |
-3.4562 |
| H15 |
0.8795 |
-2.6000 |
0.7825 |
|
0.7825 |
0.8795 |
-2.6000 |
| H16 |
-0.8795 |
-2.6000 |
0.7825 |
|
0.7825 |
-0.8795 |
-2.6000 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| O1 |
|
1.2052 |
2.4001 |
2.4001 |
2.8138 |
2.8138 |
3.0913 |
3.0913 |
3.0913 |
3.0913 |
3.8896 |
2.7914 |
2.7914 |
3.8896 |
2.7914 |
2.7914 |
| C2 |
1.2052 |
|
1.5329 |
1.5329 |
2.5686 |
2.5686 |
2.1353 |
2.1353 |
2.1353 |
2.1353 |
3.5044 |
2.8319 |
2.8319 |
3.5044 |
2.8319 |
2.8319 |
| C3 |
2.4001 |
1.5329 |
| 2.5997 |
1.5363 |
3.9639 |
1.0925 |
1.0925 |
2.8012 |
2.8012 |
2.1689 |
2.1777 |
2.1777 |
4.7617 |
4.2733 |
4.2733 |
| C4 |
2.4001 |
1.5329 |
2.5997 |
| 3.9639 |
1.5363 |
2.8012 |
2.8012 |
1.0925 |
1.0925 |
4.7617 |
4.2733 |
4.2733 |
2.1689 |
2.1777 |
2.1777 |
| C5 |
2.8138 |
2.5686 |
1.5363 |
3.9639 |
| 5.1359 |
2.1787 |
2.1787 |
4.2297 |
4.2297 |
1.0913 |
1.0894 |
1.0894 |
6.0574 |
5.2815 |
5.2815 |
| C6 |
2.8138 |
2.5686 |
3.9639 |
1.5363 |
5.1359 |
| 4.2297 |
4.2297 |
2.1787 |
2.1787 |
6.0574 |
5.2815 |
5.2815 |
1.0913 |
1.0894 |
1.0894 |
| H7 |
3.0913 |
2.1353 |
1.0925 |
2.8012 |
2.1787 |
4.2297 |
| 1.7439 |
3.0968 |
2.5591 |
2.5084 |
3.0836 |
2.5379 |
4.8971 |
4.4439 |
4.7766 |
| H8 |
3.0913 |
2.1353 |
1.0925 |
2.8012 |
2.1787 |
4.2297 |
1.7439 |
| 2.5591 |
3.0968 |
2.5084 |
2.5379 |
3.0836 |
4.8971 |
4.7766 |
4.4439 |
| H9 |
3.0913 |
2.1353 |
2.8012 |
1.0925 |
4.2297 |
2.1787 |
3.0968 |
2.5591 |
| 1.7439 |
4.8971 |
4.4439 |
4.7766 |
2.5084 |
3.0836 |
2.5379 |
| H10 |
3.0913 |
2.1353 |
2.8012 |
1.0925 |
4.2297 |
2.1787 |
2.5591 |
3.0968 |
1.7439 |
| 4.8971 |
4.7766 |
4.4439 |
2.5084 |
2.5379 |
3.0836 |
| H11 |
3.8896 |
3.5044 |
2.1689 |
4.7617 |
1.0913 |
6.0574 |
2.5084 |
2.5084 |
4.8971 |
4.8971 |
| 1.7706 |
1.7706 |
6.9123 |
6.2513 |
6.2513 |
| H12 |
2.7914 |
2.8319 |
2.1777 |
4.2733 |
1.0894 |
5.2815 |
3.0836 |
2.5379 |
4.4439 |
4.7766 |
1.7706 |
| 1.7591 |
6.2513 |
5.4895 |
5.2000 |
| H13 |
2.7914 |
2.8319 |
2.1777 |
4.2733 |
1.0894 |
5.2815 |
2.5379 |
3.0836 |
4.7766 |
4.4439 |
1.7706 |
1.7591 |
| 6.2513 |
5.2000 |
5.4895 |
| H14 |
3.8896 |
3.5044 |
4.7617 |
2.1689 |
6.0574 |
1.0913 |
4.8971 |
4.8971 |
2.5084 |
2.5084 |
6.9123 |
6.2513 |
6.2513 |
| 1.7706 |
1.7706 |
| H15 |
2.7914 |
2.8319 |
4.2733 |
2.1777 |
5.2815 |
1.0894 |
4.4439 |
4.7766 |
3.0836 |
2.5379 |
6.2513 |
5.4895 |
5.2000 |
1.7706 |
| 1.7591 |
| H16 |
2.7914 |
2.8319 |
4.2733 |
2.1777 |
5.2815 |
1.0894 |
4.7766 |
4.4439 |
2.5379 |
3.0836 |
6.2513 |
5.2000 |
5.4895 |
1.7706 |
1.7591 |
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Maximum atom distance is 6.9123Å
between atoms H11 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
C3 |
122.005 |
|
O1 |
C2 |
C4 |
122.005 |
|
C2 |
C3 |
C5 |
113.625 |
|
C2 |
C4 |
C6 |
113.625 |
|
C3 |
C2 |
C4 |
115.990 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C3 |
H7 |
107.662 |
|
C2 |
C3 |
H8 |
107.662 |
|
C2 |
C4 |
H9 |
107.662 |
|
C2 |
C4 |
H10 |
107.662 |
|
C3 |
C5 |
H11 |
110.106 |
|
C3 |
C5 |
H12 |
110.915 |
|
C3 |
C5 |
H13 |
110.915 |
|
C4 |
C6 |
H14 |
110.106 |
|
C4 |
C6 |
H15 |
110.915 |
|
C4 |
C6 |
H16 |
110.915 |
|
C5 |
C3 |
H7 |
110.812 |
|
C5 |
C3 |
H8 |
110.812 |
|
C6 |
C4 |
H9 |
110.812 |
|
C6 |
C4 |
H10 |
110.812 |
|
H7 |
C3 |
H8 |
105.903 |
|
H9 |
C4 |
H10 |
105.903 |
|
H11 |
C5 |
H12 |
108.573 |
|
H11 |
C5 |
H13 |
108.573 |
|
H12 |
C5 |
H13 |
107.673 |
|
H14 |
C6 |
H15 |
108.573 |
|
H14 |
C6 |
H16 |
108.573 |
|
H15 |
C6 |
H16 |
107.673 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.