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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
B1B95/6-31+G**
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
0.0000 |
0.0000 |
1.2759 |
|
0.0000 |
1.2759 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
0.0623 |
|
0.0000 |
0.0623 |
0.0000 |
| C3 |
0.0000 |
1.2894 |
-0.7320 |
|
1.2894 |
-0.7320 |
0.0000 |
| C4 |
0.0000 |
-1.2894 |
-0.7320 |
|
-1.2894 |
-0.7320 |
0.0000 |
| C5 |
0.0000 |
2.5338 |
0.1356 |
|
2.5338 |
0.1356 |
0.0000 |
| C6 |
0.0000 |
-2.5338 |
0.1356 |
|
-2.5338 |
0.1356 |
0.0000 |
| H7 |
0.8700 |
1.2695 |
-1.3990 |
|
1.2695 |
-1.3990 |
0.8700 |
| H8 |
-0.8700 |
1.2695 |
-1.3990 |
|
1.2695 |
-1.3990 |
-0.8700 |
| H9 |
-0.8700 |
-1.2695 |
-1.3990 |
|
-1.2695 |
-1.3990 |
-0.8700 |
| H10 |
0.8700 |
-1.2695 |
-1.3990 |
|
-1.2695 |
-1.3990 |
0.8700 |
| H11 |
0.0000 |
3.4347 |
-0.4803 |
|
3.4347 |
-0.4803 |
0.0000 |
| H12 |
-0.8776 |
2.5561 |
0.7828 |
|
2.5561 |
0.7828 |
-0.8776 |
| H13 |
0.8776 |
2.5561 |
0.7828 |
|
2.5561 |
0.7828 |
0.8776 |
| H14 |
0.0000 |
-3.4347 |
-0.4803 |
|
-3.4347 |
-0.4803 |
0.0000 |
| H15 |
0.8776 |
-2.5561 |
0.7828 |
|
-2.5561 |
0.7828 |
0.8776 |
| H16 |
-0.8776 |
-2.5561 |
0.7828 |
|
-2.5561 |
0.7828 |
-0.8776 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| O1 |
|
1.2136 |
2.3863 |
2.3863 |
2.7786 |
2.7786 |
3.0861 |
3.0861 |
3.0861 |
3.0861 |
3.8577 |
2.7472 |
2.7472 |
3.8577 |
2.7472 |
2.7472 |
| C2 |
1.2136 |
|
1.5144 |
1.5144 |
2.5349 |
2.5349 |
2.1223 |
2.1223 |
2.1223 |
2.1223 |
3.4773 |
2.7970 |
2.7970 |
3.4773 |
2.7970 |
2.7970 |
| C3 |
2.3863 |
1.5144 |
| 2.5789 |
1.5170 |
3.9205 |
1.0965 |
1.0965 |
2.7839 |
2.7839 |
2.1600 |
2.1609 |
2.1609 |
4.7308 |
4.2253 |
4.2253 |
| C4 |
2.3863 |
1.5144 |
2.5789 |
| 3.9205 |
1.5170 |
2.7839 |
2.7839 |
1.0965 |
1.0965 |
4.7308 |
4.2253 |
4.2253 |
2.1600 |
2.1609 |
2.1609 |
| C5 |
2.7786 |
2.5349 |
1.5170 |
3.9205 |
| 5.0676 |
2.1704 |
2.1704 |
4.1925 |
4.1925 |
1.0914 |
1.0907 |
1.0907 |
6.0002 |
5.2054 |
5.2054 |
| C6 |
2.7786 |
2.5349 |
3.9205 |
1.5170 |
5.0676 |
| 4.1925 |
4.1925 |
2.1704 |
2.1704 |
6.0002 |
5.2054 |
5.2054 |
1.0914 |
1.0907 |
1.0907 |
| H7 |
3.0861 |
2.1223 |
1.0965 |
2.7839 |
2.1704 |
4.1925 |
| 1.7401 |
3.0781 |
2.5390 |
2.5078 |
3.0774 |
2.5330 |
4.8714 |
4.4041 |
4.7382 |
| H8 |
3.0861 |
2.1223 |
1.0965 |
2.7839 |
2.1704 |
4.1925 |
1.7401 |
| 2.5390 |
3.0781 |
2.5078 |
2.5330 |
3.0774 |
4.8714 |
4.7382 |
4.4041 |
| H9 |
3.0861 |
2.1223 |
2.7839 |
1.0965 |
4.1925 |
2.1704 |
3.0781 |
2.5390 |
| 1.7401 |
4.8714 |
4.4041 |
4.7382 |
2.5078 |
3.0774 |
2.5330 |
| H10 |
3.0861 |
2.1223 |
2.7839 |
1.0965 |
4.1925 |
2.1704 |
2.5390 |
3.0781 |
1.7401 |
| 4.8714 |
4.7382 |
4.4041 |
2.5078 |
2.5330 |
3.0774 |
| H11 |
3.8577 |
3.4773 |
2.1600 |
4.7308 |
1.0914 |
6.0002 |
2.5078 |
2.5078 |
4.8714 |
4.8714 |
| 1.7714 |
1.7714 |
6.8694 |
6.1851 |
6.1851 |
| H12 |
2.7472 |
2.7970 |
2.1609 |
4.2253 |
1.0907 |
5.2054 |
3.0774 |
2.5330 |
4.4041 |
4.7382 |
1.7714 |
| 1.7552 |
6.1851 |
5.4052 |
5.1123 |
| H13 |
2.7472 |
2.7970 |
2.1609 |
4.2253 |
1.0907 |
5.2054 |
2.5330 |
3.0774 |
4.7382 |
4.4041 |
1.7714 |
1.7552 |
| 6.1851 |
5.1123 |
5.4052 |
| H14 |
3.8577 |
3.4773 |
4.7308 |
2.1600 |
6.0002 |
1.0914 |
4.8714 |
4.8714 |
2.5078 |
2.5078 |
6.8694 |
6.1851 |
6.1851 |
| 1.7714 |
1.7714 |
| H15 |
2.7472 |
2.7970 |
4.2253 |
2.1609 |
5.2054 |
1.0907 |
4.4041 |
4.7382 |
3.0774 |
2.5330 |
6.1851 |
5.4052 |
5.1123 |
1.7714 |
| 1.7552 |
| H16 |
2.7472 |
2.7970 |
4.2253 |
2.1609 |
5.2054 |
1.0907 |
4.7382 |
4.4041 |
2.5330 |
3.0774 |
6.1851 |
5.1123 |
5.4052 |
1.7714 |
1.7552 |
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Maximum atom distance is 6.8694Å
between atoms H11 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
C3 |
121.632 |
|
O1 |
C2 |
C4 |
121.632 |
|
C2 |
C3 |
C5 |
113.482 |
|
C2 |
C4 |
C6 |
113.482 |
|
C3 |
C2 |
C4 |
116.735 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C3 |
H7 |
107.672 |
|
C2 |
C3 |
H8 |
107.672 |
|
C2 |
C4 |
H9 |
107.672 |
|
C2 |
C4 |
H10 |
107.672 |
|
C3 |
C5 |
H11 |
110.752 |
|
C3 |
C5 |
H12 |
110.865 |
|
C3 |
C5 |
H13 |
110.865 |
|
C4 |
C6 |
H14 |
110.752 |
|
C4 |
C6 |
H15 |
110.865 |
|
C4 |
C6 |
H16 |
110.865 |
|
C5 |
C3 |
H7 |
111.274 |
|
C5 |
C3 |
H8 |
111.274 |
|
C6 |
C4 |
H9 |
111.274 |
|
C6 |
C4 |
H10 |
111.274 |
|
H7 |
C3 |
H8 |
105.025 |
|
H9 |
C4 |
H10 |
105.025 |
|
H11 |
C5 |
H12 |
108.544 |
|
H11 |
C5 |
H13 |
108.544 |
|
H12 |
C5 |
H13 |
107.154 |
|
H14 |
C6 |
H15 |
108.544 |
|
H14 |
C6 |
H16 |
108.544 |
|
H15 |
C6 |
H16 |
107.154 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.