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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
MP2/6-31G(2df,p)
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 |
0.0584 |
|
0.0000 |
0.0584 |
0.0000 |
| C3 |
0.0000 |
1.2894 |
-0.7412 |
|
1.2894 |
-0.7412 |
0.0000 |
| C4 |
0.0000 |
-1.2894 |
-0.7412 |
|
-1.2894 |
-0.7412 |
0.0000 |
| C5 |
0.0000 |
2.5273 |
0.1434 |
|
2.5273 |
0.1434 |
0.0000 |
| C6 |
0.0000 |
-2.5273 |
0.1434 |
|
-2.5273 |
0.1434 |
0.0000 |
| H7 |
0.8710 |
1.2728 |
-1.4053 |
|
1.2728 |
-1.4053 |
0.8710 |
| H8 |
-0.8710 |
1.2728 |
-1.4053 |
|
1.2728 |
-1.4053 |
-0.8710 |
| H9 |
-0.8710 |
-1.2728 |
-1.4053 |
|
-1.2728 |
-1.4053 |
-0.8710 |
| H10 |
0.8710 |
-1.2728 |
-1.4053 |
|
-1.2728 |
-1.4053 |
0.8710 |
| H11 |
0.0000 |
3.4359 |
-0.4595 |
|
3.4359 |
-0.4595 |
0.0000 |
| H12 |
-0.8774 |
2.5376 |
0.7893 |
|
2.5376 |
0.7893 |
-0.8774 |
| H13 |
0.8774 |
2.5376 |
0.7893 |
|
2.5376 |
0.7893 |
0.8774 |
| H14 |
0.0000 |
-3.4359 |
-0.4595 |
|
-3.4359 |
-0.4595 |
0.0000 |
| H15 |
0.8774 |
-2.5376 |
0.7893 |
|
-2.5376 |
0.7893 |
0.8774 |
| H16 |
-0.8774 |
-2.5376 |
0.7893 |
|
-2.5376 |
0.7893 |
-0.8774 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| O1 |
|
1.2175 |
2.3940 |
2.3940 |
2.7695 |
2.7695 |
3.0932 |
3.0932 |
3.0932 |
3.0932 |
3.8493 |
2.7287 |
2.7287 |
3.8493 |
2.7287 |
2.7287 |
| C2 |
1.2175 |
|
1.5172 |
1.5172 |
2.5287 |
2.5287 |
2.1263 |
2.1263 |
2.1263 |
2.1263 |
3.4747 |
2.7827 |
2.7827 |
3.4747 |
2.7827 |
2.7827 |
| C3 |
2.3940 |
1.5172 |
| 2.5789 |
1.5215 |
3.9179 |
1.0955 |
1.0955 |
2.7866 |
2.7866 |
2.1649 |
2.1611 |
2.1611 |
4.7337 |
4.2141 |
4.2141 |
| C4 |
2.3940 |
1.5172 |
2.5789 |
| 3.9179 |
1.5215 |
2.7866 |
2.7866 |
1.0955 |
1.0955 |
4.7337 |
4.2141 |
4.2141 |
2.1649 |
2.1611 |
2.1611 |
| C5 |
2.7695 |
2.5287 |
1.5215 |
3.9179 |
| 5.0546 |
2.1751 |
2.1751 |
4.1950 |
4.1950 |
1.0904 |
1.0896 |
1.0896 |
5.9936 |
5.1808 |
5.1808 |
| C6 |
2.7695 |
2.5287 |
3.9179 |
1.5215 |
5.0546 |
| 4.1950 |
4.1950 |
2.1751 |
2.1751 |
5.9936 |
5.1808 |
5.1808 |
1.0904 |
1.0896 |
1.0896 |
| H7 |
3.0932 |
2.1263 |
1.0955 |
2.7866 |
2.1751 |
4.1950 |
| 1.7421 |
3.0847 |
2.5457 |
2.5164 |
3.0778 |
2.5330 |
4.8811 |
4.3973 |
4.7321 |
| H8 |
3.0932 |
2.1263 |
1.0955 |
2.7866 |
2.1751 |
4.1950 |
1.7421 |
| 2.5457 |
3.0847 |
2.5164 |
2.5330 |
3.0778 |
4.8811 |
4.7321 |
4.3973 |
| H9 |
3.0932 |
2.1263 |
2.7866 |
1.0955 |
4.1950 |
2.1751 |
3.0847 |
2.5457 |
| 1.7421 |
4.8811 |
4.3973 |
4.7321 |
2.5164 |
3.0778 |
2.5330 |
| H10 |
3.0932 |
2.1263 |
2.7866 |
1.0955 |
4.1950 |
2.1751 |
2.5457 |
3.0847 |
1.7421 |
| 4.8811 |
4.7321 |
4.3973 |
2.5164 |
2.5330 |
3.0778 |
| H11 |
3.8493 |
3.4747 |
2.1649 |
4.7337 |
1.0904 |
5.9936 |
2.5164 |
2.5164 |
4.8811 |
4.8811 |
| 1.7709 |
1.7709 |
6.8718 |
6.1654 |
6.1654 |
| H12 |
2.7287 |
2.7827 |
2.1611 |
4.2141 |
1.0896 |
5.1808 |
3.0778 |
2.5330 |
4.3973 |
4.7321 |
1.7709 |
| 1.7548 |
6.1654 |
5.3700 |
5.0752 |
| H13 |
2.7287 |
2.7827 |
2.1611 |
4.2141 |
1.0896 |
5.1808 |
2.5330 |
3.0778 |
4.7321 |
4.3973 |
1.7709 |
1.7548 |
| 6.1654 |
5.0752 |
5.3700 |
| H14 |
3.8493 |
3.4747 |
4.7337 |
2.1649 |
5.9936 |
1.0904 |
4.8811 |
4.8811 |
2.5164 |
2.5164 |
6.8718 |
6.1654 |
6.1654 |
| 1.7709 |
1.7709 |
| H15 |
2.7287 |
2.7827 |
4.2141 |
2.1611 |
5.1808 |
1.0896 |
4.3973 |
4.7321 |
3.0778 |
2.5330 |
6.1654 |
5.3700 |
5.0752 |
1.7709 |
| 1.7548 |
| H16 |
2.7287 |
2.7827 |
4.2141 |
2.1611 |
5.1808 |
1.0896 |
4.7321 |
4.3973 |
2.5330 |
3.0778 |
6.1654 |
5.0752 |
5.3700 |
1.7709 |
1.7548 |
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Maximum atom distance is 6.8718Å
between atoms H11 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
C3 |
121.804 |
|
O1 |
C2 |
C4 |
121.804 |
|
C2 |
C3 |
C5 |
112.647 |
|
C2 |
C4 |
C6 |
112.647 |
|
C3 |
C2 |
C4 |
116.392 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C3 |
H7 |
107.857 |
|
C2 |
C3 |
H8 |
107.857 |
|
C2 |
C4 |
H9 |
107.857 |
|
C2 |
C4 |
H10 |
107.857 |
|
C3 |
C5 |
H11 |
110.886 |
|
C3 |
C5 |
H12 |
110.632 |
|
C3 |
C5 |
H13 |
110.632 |
|
C4 |
C6 |
H14 |
110.886 |
|
C4 |
C6 |
H15 |
110.632 |
|
C4 |
C6 |
H16 |
110.632 |
|
C5 |
C3 |
H7 |
111.395 |
|
C5 |
C3 |
H8 |
111.395 |
|
C6 |
C4 |
H9 |
111.395 |
|
C6 |
C4 |
H10 |
111.395 |
|
H7 |
C3 |
H8 |
105.334 |
|
H9 |
C4 |
H10 |
105.334 |
|
H11 |
C5 |
H12 |
108.657 |
|
H11 |
C5 |
H13 |
108.657 |
|
H12 |
C5 |
H13 |
107.272 |
|
H14 |
C6 |
H15 |
108.657 |
|
H14 |
C6 |
H16 |
108.657 |
|
H15 |
C6 |
H16 |
107.272 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.