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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
B3LYPultrafine/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 |
1.2822 |
|
0.0000 |
1.2822 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
0.0717 |
|
0.0000 |
0.0717 |
0.0000 |
| C3 |
0.0000 |
1.2966 |
-0.7316 |
|
1.2966 |
-0.7316 |
0.0000 |
| C4 |
0.0000 |
-1.2966 |
-0.7316 |
|
-1.2966 |
-0.7316 |
0.0000 |
| C5 |
0.0000 |
2.5551 |
0.1308 |
|
2.5551 |
0.1308 |
0.0000 |
| C6 |
0.0000 |
-2.5551 |
0.1308 |
|
-2.5551 |
0.1308 |
0.0000 |
| H7 |
0.8696 |
1.2800 |
-1.4016 |
|
1.2800 |
-1.4016 |
0.8696 |
| H8 |
-0.8696 |
1.2800 |
-1.4016 |
|
1.2800 |
-1.4016 |
-0.8696 |
| H9 |
-0.8696 |
-1.2800 |
-1.4016 |
|
-1.2800 |
-1.4016 |
-0.8696 |
| H10 |
0.8696 |
-1.2800 |
-1.4016 |
|
-1.2800 |
-1.4016 |
0.8696 |
| H11 |
0.0000 |
3.4527 |
-0.4926 |
|
3.4527 |
-0.4926 |
0.0000 |
| H12 |
-0.8780 |
2.5884 |
0.7786 |
|
2.5884 |
0.7786 |
-0.8780 |
| H13 |
0.8780 |
2.5884 |
0.7786 |
|
2.5884 |
0.7786 |
0.8780 |
| H14 |
0.0000 |
-3.4527 |
-0.4926 |
|
-3.4527 |
-0.4926 |
0.0000 |
| H15 |
0.8780 |
-2.5884 |
0.7786 |
|
-2.5884 |
0.7786 |
0.8780 |
| H16 |
-0.8780 |
-2.5884 |
0.7786 |
|
-2.5884 |
0.7786 |
-0.8780 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| O1 |
|
1.2105 |
2.3951 |
2.3951 |
2.8025 |
2.8025 |
3.0979 |
3.0979 |
3.0979 |
3.0979 |
3.8821 |
2.7792 |
2.7792 |
3.8821 |
2.7792 |
2.7792 |
| C2 |
1.2105 |
|
1.5253 |
1.5253 |
2.5557 |
2.5557 |
2.1366 |
2.1366 |
2.1366 |
2.1366 |
3.4985 |
2.8232 |
2.8232 |
3.4985 |
2.8232 |
2.8232 |
| C3 |
2.3951 |
1.5253 |
| 2.5933 |
1.5255 |
3.9470 |
1.0979 |
1.0979 |
2.8007 |
2.8007 |
2.1692 |
2.1726 |
2.1726 |
4.7553 |
4.2597 |
4.2597 |
| C4 |
2.3951 |
1.5253 |
2.5933 |
| 3.9470 |
1.5255 |
2.8007 |
2.8007 |
1.0979 |
1.0979 |
4.7553 |
4.2597 |
4.2597 |
2.1692 |
2.1726 |
2.1726 |
| C5 |
2.8025 |
2.5557 |
1.5255 |
3.9470 |
| 5.1101 |
2.1749 |
2.1749 |
4.2204 |
4.2204 |
1.0928 |
1.0916 |
1.0916 |
6.0400 |
5.2579 |
5.2579 |
| C6 |
2.8025 |
2.5557 |
3.9470 |
1.5255 |
5.1101 |
| 4.2204 |
4.2204 |
2.1749 |
2.1749 |
6.0400 |
5.2579 |
5.2579 |
1.0928 |
1.0916 |
1.0916 |
| H7 |
3.0979 |
2.1366 |
1.0979 |
2.8007 |
2.1749 |
4.2204 |
| 1.7392 |
3.0948 |
2.5600 |
2.5106 |
3.0853 |
2.5427 |
4.8970 |
4.4405 |
4.7719 |
| H8 |
3.0979 |
2.1366 |
1.0979 |
2.8007 |
2.1749 |
4.2204 |
1.7392 |
| 2.5600 |
3.0948 |
2.5106 |
2.5427 |
3.0853 |
4.8970 |
4.7719 |
4.4405 |
| H9 |
3.0979 |
2.1366 |
2.8007 |
1.0979 |
4.2204 |
2.1749 |
3.0948 |
2.5600 |
| 1.7392 |
4.8970 |
4.4405 |
4.7719 |
2.5106 |
3.0853 |
2.5427 |
| H10 |
3.0979 |
2.1366 |
2.8007 |
1.0979 |
4.2204 |
2.1749 |
2.5600 |
3.0948 |
1.7392 |
| 4.8970 |
4.7719 |
4.4405 |
2.5106 |
2.5427 |
3.0853 |
| H11 |
3.8821 |
3.4985 |
2.1692 |
4.7553 |
1.0928 |
6.0400 |
2.5106 |
2.5106 |
4.8970 |
4.8970 |
| 1.7702 |
1.7702 |
6.9053 |
6.2355 |
6.2355 |
| H12 |
2.7792 |
2.8232 |
2.1726 |
4.2597 |
1.0916 |
5.2579 |
3.0853 |
2.5427 |
4.4405 |
4.7719 |
1.7702 |
| 1.7559 |
6.2355 |
5.4665 |
5.1768 |
| H13 |
2.7792 |
2.8232 |
2.1726 |
4.2597 |
1.0916 |
5.2579 |
2.5427 |
3.0853 |
4.7719 |
4.4405 |
1.7702 |
1.7559 |
| 6.2355 |
5.1768 |
5.4665 |
| H14 |
3.8821 |
3.4985 |
4.7553 |
2.1692 |
6.0400 |
1.0928 |
4.8970 |
4.8970 |
2.5106 |
2.5106 |
6.9053 |
6.2355 |
6.2355 |
| 1.7702 |
1.7702 |
| H15 |
2.7792 |
2.8232 |
4.2597 |
2.1726 |
5.2579 |
1.0916 |
4.4405 |
4.7719 |
3.0853 |
2.5427 |
6.2355 |
5.4665 |
5.1768 |
1.7702 |
| 1.7559 |
| H16 |
2.7792 |
2.8232 |
4.2597 |
2.1726 |
5.2579 |
1.0916 |
4.7719 |
4.4405 |
2.5427 |
3.0853 |
6.2355 |
5.1768 |
5.4665 |
1.7702 |
1.7559 |
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Maximum atom distance is 6.9053Å
between atoms H11 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
C3 |
121.778 |
|
O1 |
C2 |
C4 |
121.778 |
|
C2 |
C3 |
C5 |
113.801 |
|
C2 |
C4 |
C6 |
113.801 |
|
C3 |
C2 |
C4 |
116.444 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C3 |
H7 |
107.969 |
|
C2 |
C3 |
H8 |
107.969 |
|
C2 |
C4 |
H9 |
107.969 |
|
C2 |
C4 |
H10 |
107.969 |
|
C3 |
C5 |
H11 |
110.799 |
|
C3 |
C5 |
H12 |
111.140 |
|
C3 |
C5 |
H13 |
111.140 |
|
C4 |
C6 |
H14 |
110.799 |
|
C4 |
C6 |
H15 |
111.140 |
|
C4 |
C6 |
H16 |
111.140 |
|
C5 |
C3 |
H7 |
110.946 |
|
C5 |
C3 |
H8 |
110.946 |
|
C6 |
C4 |
H9 |
110.946 |
|
C6 |
C4 |
H10 |
110.946 |
|
H7 |
C3 |
H8 |
104.752 |
|
H9 |
C4 |
H10 |
104.752 |
|
H11 |
C5 |
H12 |
108.267 |
|
H11 |
C5 |
H13 |
108.267 |
|
H12 |
C5 |
H13 |
107.083 |
|
H14 |
C6 |
H15 |
108.267 |
|
H14 |
C6 |
H16 |
108.267 |
|
H15 |
C6 |
H16 |
107.083 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.