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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
PBEPBEultrafine/aug-cc-pVTZ
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
0.0000 |
0.0000 |
1.2976 |
|
0.0000 |
1.2976 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
0.0763 |
|
0.0000 |
0.0763 |
0.0000 |
| C3 |
0.0000 |
1.2933 |
-0.7291 |
|
1.2933 |
-0.7291 |
0.0000 |
| C4 |
0.0000 |
-1.2933 |
-0.7291 |
|
-1.2933 |
-0.7291 |
0.0000 |
| C5 |
0.0000 |
2.5573 |
0.1216 |
|
2.5573 |
0.1216 |
0.0000 |
| C6 |
0.0000 |
-2.5573 |
0.1216 |
|
-2.5573 |
0.1216 |
0.0000 |
| H7 |
0.8736 |
1.2650 |
-1.4035 |
|
1.2650 |
-1.4035 |
0.8736 |
| H8 |
-0.8736 |
1.2650 |
-1.4035 |
|
1.2650 |
-1.4035 |
-0.8736 |
| H9 |
-0.8736 |
-1.2650 |
-1.4035 |
|
-1.2650 |
-1.4035 |
-0.8736 |
| H10 |
0.8736 |
-1.2650 |
-1.4035 |
|
-1.2650 |
-1.4035 |
0.8736 |
| H11 |
0.0000 |
3.4537 |
-0.5127 |
|
3.4537 |
-0.5127 |
0.0000 |
| H12 |
-0.8827 |
2.5929 |
0.7728 |
|
2.5929 |
0.7728 |
-0.8827 |
| H13 |
0.8827 |
2.5929 |
0.7728 |
|
2.5929 |
0.7728 |
0.8827 |
| H14 |
0.0000 |
-3.4537 |
-0.5127 |
|
-3.4537 |
-0.5127 |
0.0000 |
| H15 |
0.8827 |
-2.5929 |
0.7728 |
|
-2.5929 |
0.7728 |
0.8827 |
| H16 |
-0.8827 |
-2.5929 |
0.7728 |
|
-2.5929 |
0.7728 |
-0.8827 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| O1 |
|
1.2214 |
2.4042 |
2.4042 |
2.8147 |
2.8147 |
3.1079 |
3.1079 |
3.1079 |
3.1079 |
3.8993 |
2.7888 |
2.7888 |
3.8993 |
2.7888 |
2.7888 |
| C2 |
1.2214 |
|
1.5236 |
1.5236 |
2.5577 |
2.5577 |
2.1338 |
2.1338 |
2.1338 |
2.1338 |
3.5035 |
2.8262 |
2.8262 |
3.5035 |
2.8262 |
2.8262 |
| C3 |
2.4042 |
1.5236 |
| 2.5866 |
1.5236 |
3.9434 |
1.1040 |
1.1040 |
2.7862 |
2.7862 |
2.1712 |
2.1734 |
2.1734 |
4.7519 |
4.2588 |
4.2588 |
| C4 |
2.4042 |
1.5236 |
2.5866 |
| 3.9434 |
1.5236 |
2.7862 |
2.7862 |
1.1040 |
1.1040 |
4.7519 |
4.2588 |
4.2588 |
2.1712 |
2.1734 |
2.1734 |
| C5 |
2.8147 |
2.5577 |
1.5236 |
3.9434 |
| 5.1146 |
2.1815 |
2.1815 |
4.2070 |
4.2070 |
1.0981 |
1.0975 |
1.0975 |
6.0443 |
5.2657 |
5.2657 |
| C6 |
2.8147 |
2.5577 |
3.9434 |
1.5236 |
5.1146 |
| 4.2070 |
4.2070 |
2.1815 |
2.1815 |
6.0443 |
5.2657 |
5.2657 |
1.0981 |
1.0975 |
1.0975 |
| H7 |
3.1079 |
2.1338 |
1.1040 |
2.7862 |
2.1815 |
4.2070 |
| 1.7472 |
3.0747 |
2.5300 |
2.5193 |
3.0958 |
2.5494 |
4.8808 |
4.4294 |
4.7649 |
| H8 |
3.1079 |
2.1338 |
1.1040 |
2.7862 |
2.1815 |
4.2070 |
1.7472 |
| 2.5300 |
3.0747 |
2.5193 |
2.5494 |
3.0958 |
4.8808 |
4.7649 |
4.4294 |
| H9 |
3.1079 |
2.1338 |
2.7862 |
1.1040 |
4.2070 |
2.1815 |
3.0747 |
2.5300 |
| 1.7472 |
4.8808 |
4.4294 |
4.7649 |
2.5193 |
3.0958 |
2.5494 |
| H10 |
3.1079 |
2.1338 |
2.7862 |
1.1040 |
4.2070 |
2.1815 |
2.5300 |
3.0747 |
1.7472 |
| 4.8808 |
4.7649 |
4.4294 |
2.5193 |
2.5494 |
3.0958 |
| H11 |
3.8993 |
3.5035 |
2.1712 |
4.7519 |
1.0981 |
6.0443 |
2.5193 |
2.5193 |
4.8808 |
4.8808 |
| 1.7812 |
1.7812 |
6.9073 |
6.2444 |
6.2444 |
| H12 |
2.7888 |
2.8262 |
2.1734 |
4.2588 |
1.0975 |
5.2657 |
3.0958 |
2.5494 |
4.4294 |
4.7649 |
1.7812 |
| 1.7655 |
6.2444 |
5.4780 |
5.1857 |
| H13 |
2.7888 |
2.8262 |
2.1734 |
4.2588 |
1.0975 |
5.2657 |
2.5494 |
3.0958 |
4.7649 |
4.4294 |
1.7812 |
1.7655 |
| 6.2444 |
5.1857 |
5.4780 |
| H14 |
3.8993 |
3.5035 |
4.7519 |
2.1712 |
6.0443 |
1.0981 |
4.8808 |
4.8808 |
2.5193 |
2.5193 |
6.9073 |
6.2444 |
6.2444 |
| 1.7812 |
1.7812 |
| H15 |
2.7888 |
2.8262 |
4.2588 |
2.1734 |
5.2657 |
1.0975 |
4.4294 |
4.7649 |
3.0958 |
2.5494 |
6.2444 |
5.4780 |
5.1857 |
1.7812 |
| 1.7655 |
| H16 |
2.7888 |
2.8262 |
4.2588 |
2.1734 |
5.2657 |
1.0975 |
4.7649 |
4.4294 |
2.5494 |
3.0958 |
6.2444 |
5.1857 |
5.4780 |
1.7812 |
1.7655 |
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Maximum atom distance is 6.9073Å
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 |
114.148 |
|
C2 |
C4 |
C6 |
114.148 |
|
C3 |
C2 |
C4 |
116.179 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C3 |
H7 |
107.527 |
|
C2 |
C3 |
H8 |
107.527 |
|
C2 |
C4 |
H9 |
107.527 |
|
C2 |
C4 |
H10 |
107.527 |
|
C3 |
C5 |
H11 |
110.777 |
|
C3 |
C5 |
H12 |
110.989 |
|
C3 |
C5 |
H13 |
110.989 |
|
C4 |
C6 |
H14 |
110.777 |
|
C4 |
C6 |
H15 |
110.989 |
|
C4 |
C6 |
H16 |
110.989 |
|
C5 |
C3 |
H7 |
111.244 |
|
C5 |
C3 |
H8 |
111.244 |
|
C6 |
C4 |
H9 |
111.244 |
|
C6 |
C4 |
H10 |
111.244 |
|
H7 |
C3 |
H8 |
104.616 |
|
H9 |
C4 |
H10 |
104.616 |
|
H11 |
C5 |
H12 |
108.437 |
|
H11 |
C5 |
H13 |
108.437 |
|
H12 |
C5 |
H13 |
107.083 |
|
H14 |
C6 |
H15 |
108.437 |
|
H14 |
C6 |
H16 |
108.437 |
|
H15 |
C6 |
H16 |
107.083 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.