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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
B3PW91/cc-pVDZ
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
0.0000 |
0.0000 |
1.2821 |
|
1.2821 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
0.0677 |
|
0.0677 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.2929 |
-0.7308 |
|
-0.7308 |
0.0000 |
1.2929 |
| C4 |
0.0000 |
-1.2929 |
-0.7308 |
|
-0.7308 |
0.0000 |
-1.2929 |
| C5 |
0.0000 |
2.5446 |
0.1313 |
|
0.1313 |
0.0000 |
2.5446 |
| C6 |
0.0000 |
-2.5446 |
0.1313 |
|
0.1313 |
0.0000 |
-2.5446 |
| H7 |
0.8751 |
1.2697 |
-1.4062 |
|
-1.4062 |
0.8751 |
1.2697 |
| H8 |
-0.8751 |
1.2697 |
-1.4062 |
|
-1.4062 |
-0.8751 |
1.2697 |
| H9 |
-0.8751 |
-1.2697 |
-1.4062 |
|
-1.4062 |
-0.8751 |
-1.2697 |
| H10 |
0.8751 |
-1.2697 |
-1.4062 |
|
-1.4062 |
0.8751 |
-1.2697 |
| H11 |
0.0000 |
3.4512 |
-0.4922 |
|
-0.4922 |
0.0000 |
3.4512 |
| H12 |
-0.8842 |
2.5725 |
0.7850 |
|
0.7850 |
-0.8842 |
2.5725 |
| H13 |
0.8842 |
2.5725 |
0.7850 |
|
0.7850 |
0.8842 |
2.5725 |
| H14 |
0.0000 |
-3.4512 |
-0.4922 |
|
-0.4922 |
0.0000 |
-3.4512 |
| H15 |
0.8842 |
-2.5725 |
0.7850 |
|
0.7850 |
0.8842 |
-2.5725 |
| H16 |
-0.8842 |
-2.5725 |
0.7850 |
|
0.7850 |
-0.8842 |
-2.5725 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| O1 |
|
1.2144 |
2.3924 |
2.3924 |
2.7927 |
2.7927 |
3.0992 |
3.0992 |
3.0992 |
3.0992 |
3.8805 |
2.7652 |
2.7652 |
3.8805 |
2.7652 |
2.7652 |
| C2 |
1.2144 |
|
1.5197 |
1.5197 |
2.5454 |
2.5454 |
2.1332 |
2.1332 |
2.1332 |
2.1332 |
3.4963 |
2.8131 |
2.8131 |
3.4963 |
2.8131 |
2.8131 |
| C3 |
2.3924 |
1.5197 |
| 2.5859 |
1.5199 |
3.9332 |
1.1057 |
1.1057 |
2.7909 |
2.7909 |
2.1714 |
2.1718 |
2.1718 |
4.7501 |
4.2451 |
4.2451 |
| C4 |
2.3924 |
1.5197 |
2.5859 |
| 3.9332 |
1.5199 |
2.7909 |
2.7909 |
1.1057 |
1.1057 |
4.7501 |
4.2451 |
4.2451 |
2.1714 |
2.1718 |
2.1718 |
| C5 |
2.7927 |
2.5454 |
1.5199 |
3.9332 |
| 5.0893 |
2.1807 |
2.1807 |
4.2046 |
4.2046 |
1.1003 |
1.0999 |
1.0999 |
6.0281 |
5.2339 |
5.2339 |
| C6 |
2.7927 |
2.5454 |
3.9332 |
1.5199 |
5.0893 |
| 4.2046 |
4.2046 |
2.1807 |
2.1807 |
6.0281 |
5.2339 |
5.2339 |
1.1003 |
1.0999 |
1.0999 |
| H7 |
3.0992 |
2.1332 |
1.1057 |
2.7909 |
2.1807 |
4.2046 |
| 1.7503 |
3.0841 |
2.5394 |
2.5219 |
3.0974 |
2.5493 |
4.8875 |
4.4231 |
4.7601 |
| H8 |
3.0992 |
2.1332 |
1.1057 |
2.7909 |
2.1807 |
4.2046 |
1.7503 |
| 2.5394 |
3.0841 |
2.5219 |
2.5493 |
3.0974 |
4.8875 |
4.7601 |
4.4231 |
| H9 |
3.0992 |
2.1332 |
2.7909 |
1.1057 |
4.2046 |
2.1807 |
3.0841 |
2.5394 |
| 1.7503 |
4.8875 |
4.4231 |
4.7601 |
2.5219 |
3.0974 |
2.5493 |
| H10 |
3.0992 |
2.1332 |
2.7909 |
1.1057 |
4.2046 |
2.1807 |
2.5394 |
3.0841 |
1.7503 |
| 4.8875 |
4.7601 |
4.4231 |
2.5219 |
2.5493 |
3.0974 |
| H11 |
3.8805 |
3.4963 |
2.1714 |
4.7501 |
1.1003 |
6.0281 |
2.5219 |
2.5219 |
4.8875 |
4.8875 |
| 1.7847 |
1.7847 |
6.9023 |
6.2207 |
6.2207 |
| H12 |
2.7652 |
2.8131 |
2.1718 |
4.2451 |
1.0999 |
5.2339 |
3.0974 |
2.5493 |
4.4231 |
4.7601 |
1.7847 |
| 1.7684 |
6.2207 |
5.4403 |
5.1449 |
| H13 |
2.7652 |
2.8131 |
2.1718 |
4.2451 |
1.0999 |
5.2339 |
2.5493 |
3.0974 |
4.7601 |
4.4231 |
1.7847 |
1.7684 |
| 6.2207 |
5.1449 |
5.4403 |
| H14 |
3.8805 |
3.4963 |
4.7501 |
2.1714 |
6.0281 |
1.1003 |
4.8875 |
4.8875 |
2.5219 |
2.5219 |
6.9023 |
6.2207 |
6.2207 |
| 1.7847 |
1.7847 |
| H15 |
2.7652 |
2.8131 |
4.2451 |
2.1718 |
5.2339 |
1.0999 |
4.4231 |
4.7601 |
3.0974 |
2.5493 |
6.2207 |
5.4403 |
5.1449 |
1.7847 |
| 1.7684 |
| H16 |
2.7652 |
2.8131 |
4.2451 |
2.1718 |
5.2339 |
1.0999 |
4.7601 |
4.4231 |
2.5493 |
3.0974 |
6.2207 |
5.1449 |
5.4403 |
1.7847 |
1.7684 |
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Maximum atom distance is 6.9023Å
between atoms H11 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
C3 |
121.700 |
|
O1 |
C2 |
C4 |
121.700 |
|
C2 |
C3 |
C5 |
113.740 |
|
C2 |
C4 |
C6 |
113.740 |
|
C3 |
C2 |
C4 |
116.600 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C3 |
H7 |
107.642 |
|
C2 |
C3 |
H8 |
107.642 |
|
C2 |
C4 |
H9 |
107.642 |
|
C2 |
C4 |
H10 |
107.642 |
|
C3 |
C5 |
H11 |
110.918 |
|
C3 |
C5 |
H12 |
110.975 |
|
C3 |
C5 |
H13 |
110.975 |
|
C4 |
C6 |
H14 |
110.918 |
|
C4 |
C6 |
H15 |
110.975 |
|
C4 |
C6 |
H16 |
110.975 |
|
C5 |
C3 |
H7 |
111.336 |
|
C5 |
C3 |
H8 |
111.336 |
|
C6 |
C4 |
H9 |
111.336 |
|
C6 |
C4 |
H10 |
111.336 |
|
H7 |
C3 |
H8 |
104.648 |
|
H9 |
C4 |
H10 |
104.648 |
|
H11 |
C5 |
H12 |
108.418 |
|
H11 |
C5 |
H13 |
108.418 |
|
H12 |
C5 |
H13 |
107.000 |
|
H14 |
C6 |
H15 |
108.418 |
|
H14 |
C6 |
H16 |
108.418 |
|
H15 |
C6 |
H16 |
107.000 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.