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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
wB97X-D/6-311G*
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
0.0000 |
0.0000 |
1.2784 |
|
1.2784 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
0.0724 |
|
0.0724 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.2902 |
-0.7310 |
|
-0.7310 |
0.0000 |
1.2902 |
| C4 |
0.0000 |
-1.2902 |
-0.7310 |
|
-0.7310 |
0.0000 |
-1.2902 |
| C5 |
0.0000 |
2.5430 |
0.1311 |
|
0.1311 |
0.0000 |
2.5430 |
| C6 |
0.0000 |
-2.5430 |
0.1311 |
|
0.1311 |
0.0000 |
-2.5430 |
| H7 |
0.8703 |
1.2718 |
-1.3990 |
|
-1.3990 |
0.8703 |
1.2718 |
| H8 |
-0.8703 |
1.2718 |
-1.3990 |
|
-1.3990 |
-0.8703 |
1.2718 |
| H9 |
-0.8703 |
-1.2718 |
-1.3990 |
|
-1.3990 |
-0.8703 |
-1.2718 |
| H10 |
0.8703 |
-1.2718 |
-1.3990 |
|
-1.3990 |
0.8703 |
-1.2718 |
| H11 |
0.0000 |
3.4416 |
-0.4904 |
|
-0.4904 |
0.0000 |
3.4416 |
| H12 |
-0.8783 |
2.5727 |
0.7785 |
|
0.7785 |
-0.8783 |
2.5727 |
| H13 |
0.8783 |
2.5727 |
0.7785 |
|
0.7785 |
0.8783 |
2.5727 |
| H14 |
0.0000 |
-3.4416 |
-0.4904 |
|
-0.4904 |
0.0000 |
-3.4416 |
| H15 |
0.8783 |
-2.5727 |
0.7785 |
|
0.7785 |
0.8783 |
-2.5727 |
| H16 |
-0.8783 |
-2.5727 |
0.7785 |
|
0.7785 |
-0.8783 |
-2.5727 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| O1 |
|
1.2060 |
2.3880 |
2.3880 |
2.7899 |
2.7899 |
3.0893 |
3.0893 |
3.0893 |
3.0893 |
3.8695 |
2.7640 |
2.7640 |
3.8695 |
2.7640 |
2.7640 |
| C2 |
1.2060 |
|
1.5199 |
1.5199 |
2.5437 |
2.5437 |
2.1308 |
2.1308 |
2.1308 |
2.1308 |
3.4873 |
2.8087 |
2.8087 |
3.4873 |
2.8087 |
2.8087 |
| C3 |
2.3880 |
1.5199 |
| 2.5805 |
1.5208 |
3.9290 |
1.0973 |
1.0973 |
2.7871 |
2.7871 |
2.1647 |
2.1667 |
2.1667 |
4.7379 |
4.2393 |
4.2393 |
| C4 |
2.3880 |
1.5199 |
2.5805 |
| 3.9290 |
1.5208 |
2.7871 |
2.7871 |
1.0973 |
1.0973 |
4.7379 |
4.2393 |
4.2393 |
2.1647 |
2.1667 |
2.1667 |
| C5 |
2.7899 |
2.5437 |
1.5208 |
3.9290 |
| 5.0861 |
2.1714 |
2.1714 |
4.2014 |
4.2014 |
1.0926 |
1.0915 |
1.0915 |
6.0168 |
5.2308 |
5.2308 |
| C6 |
2.7899 |
2.5437 |
3.9290 |
1.5208 |
5.0861 |
| 4.2014 |
4.2014 |
2.1714 |
2.1714 |
6.0168 |
5.2308 |
5.2308 |
1.0926 |
1.0915 |
1.0915 |
| H7 |
3.0893 |
2.1308 |
1.0973 |
2.7871 |
2.1714 |
4.2014 |
| 1.7407 |
3.0822 |
2.5436 |
2.5082 |
3.0809 |
2.5365 |
4.8784 |
4.4183 |
4.7518 |
| H8 |
3.0893 |
2.1308 |
1.0973 |
2.7871 |
2.1714 |
4.2014 |
1.7407 |
| 2.5436 |
3.0822 |
2.5082 |
2.5365 |
3.0809 |
4.8784 |
4.7518 |
4.4183 |
| H9 |
3.0893 |
2.1308 |
2.7871 |
1.0973 |
4.2014 |
2.1714 |
3.0822 |
2.5436 |
| 1.7407 |
4.8784 |
4.4183 |
4.7518 |
2.5082 |
3.0809 |
2.5365 |
| H10 |
3.0893 |
2.1308 |
2.7871 |
1.0973 |
4.2014 |
2.1714 |
2.5436 |
3.0822 |
1.7407 |
| 4.8784 |
4.7518 |
4.4183 |
2.5082 |
2.5365 |
3.0809 |
| H11 |
3.8695 |
3.4873 |
2.1647 |
4.7379 |
1.0926 |
6.0168 |
2.5082 |
2.5082 |
4.8784 |
4.8784 |
| 1.7711 |
1.7711 |
6.8831 |
6.2091 |
6.2091 |
| H12 |
2.7640 |
2.8087 |
2.1667 |
4.2393 |
1.0915 |
5.2308 |
3.0809 |
2.5365 |
4.4183 |
4.7518 |
1.7711 |
| 1.7566 |
6.2091 |
5.4369 |
5.1453 |
| H13 |
2.7640 |
2.8087 |
2.1667 |
4.2393 |
1.0915 |
5.2308 |
2.5365 |
3.0809 |
4.7518 |
4.4183 |
1.7711 |
1.7566 |
| 6.2091 |
5.1453 |
5.4369 |
| H14 |
3.8695 |
3.4873 |
4.7379 |
2.1647 |
6.0168 |
1.0926 |
4.8784 |
4.8784 |
2.5082 |
2.5082 |
6.8831 |
6.2091 |
6.2091 |
| 1.7711 |
1.7711 |
| H15 |
2.7640 |
2.8087 |
4.2393 |
2.1667 |
5.2308 |
1.0915 |
4.4183 |
4.7518 |
3.0809 |
2.5365 |
6.2091 |
5.4369 |
5.1453 |
1.7711 |
| 1.7566 |
| H16 |
2.7640 |
2.8087 |
4.2393 |
2.1667 |
5.2308 |
1.0915 |
4.7518 |
4.4183 |
2.5365 |
3.0809 |
6.2091 |
5.1453 |
5.4369 |
1.7711 |
1.7566 |
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Maximum atom distance is 6.8831Å
between atoms H11 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
C3 |
121.911 |
|
O1 |
C2 |
C4 |
121.911 |
|
C2 |
C3 |
C5 |
113.555 |
|
C2 |
C4 |
C6 |
113.555 |
|
C3 |
C2 |
C4 |
116.179 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C3 |
H7 |
107.912 |
|
C2 |
C3 |
H8 |
107.912 |
|
C2 |
C4 |
H9 |
107.912 |
|
C2 |
C4 |
H10 |
107.912 |
|
C3 |
C5 |
H11 |
110.792 |
|
C3 |
C5 |
H12 |
111.014 |
|
C3 |
C5 |
H13 |
111.014 |
|
C4 |
C6 |
H14 |
110.792 |
|
C4 |
C6 |
H15 |
111.014 |
|
C4 |
C6 |
H16 |
111.014 |
|
C5 |
C3 |
H7 |
111.036 |
|
C5 |
C3 |
H8 |
111.036 |
|
C6 |
C4 |
H9 |
111.036 |
|
C6 |
C4 |
H10 |
111.036 |
|
H7 |
C3 |
H8 |
104.963 |
|
H9 |
C4 |
H10 |
104.963 |
|
H11 |
C5 |
H12 |
108.367 |
|
H11 |
C5 |
H13 |
108.367 |
|
H12 |
C5 |
H13 |
107.154 |
|
H14 |
C6 |
H15 |
108.367 |
|
H14 |
C6 |
H16 |
108.367 |
|
H15 |
C6 |
H16 |
107.154 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.