|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
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
mPW1PW91/6-311G*
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
0.0000 |
0.0000 |
1.2757 |
|
1.2757 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
0.0691 |
|
0.0691 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.2889 |
-0.7302 |
|
-0.7302 |
0.0000 |
1.2889 |
| C4 |
0.0000 |
-1.2889 |
-0.7302 |
|
-0.7302 |
0.0000 |
-1.2889 |
| C5 |
0.0000 |
2.5368 |
0.1323 |
|
0.1323 |
0.0000 |
2.5368 |
| C6 |
0.0000 |
-2.5368 |
0.1323 |
|
0.1323 |
0.0000 |
-2.5368 |
| H7 |
0.8687 |
1.2710 |
-1.3996 |
|
-1.3996 |
0.8687 |
1.2710 |
| H8 |
-0.8687 |
1.2710 |
-1.3996 |
|
-1.3996 |
-0.8687 |
1.2710 |
| H9 |
-0.8687 |
-1.2710 |
-1.3996 |
|
-1.3996 |
-0.8687 |
-1.2710 |
| H10 |
0.8687 |
-1.2710 |
-1.3996 |
|
-1.3996 |
0.8687 |
-1.2710 |
| H11 |
0.0000 |
3.4374 |
-0.4845 |
|
-0.4845 |
0.0000 |
3.4374 |
| H12 |
-0.8769 |
2.5656 |
0.7802 |
|
0.7802 |
-0.8769 |
2.5656 |
| H13 |
0.8769 |
2.5656 |
0.7802 |
|
0.7802 |
0.8769 |
2.5656 |
| H14 |
0.0000 |
-3.4374 |
-0.4845 |
|
-0.4845 |
0.0000 |
-3.4374 |
| H15 |
0.8769 |
-2.5656 |
0.7802 |
|
0.7802 |
0.8769 |
-2.5656 |
| H16 |
-0.8769 |
-2.5656 |
0.7802 |
|
0.7802 |
-0.8769 |
-2.5656 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| O1 |
|
1.2066 |
2.3843 |
2.3843 |
2.7825 |
2.7825 |
3.0866 |
3.0866 |
3.0866 |
3.0866 |
3.8618 |
2.7562 |
2.7562 |
3.8618 |
2.7562 |
2.7562 |
| C2 |
1.2066 |
|
1.5166 |
1.5166 |
2.5375 |
2.5375 |
2.1277 |
2.1277 |
2.1277 |
2.1277 |
3.4817 |
2.8030 |
2.8030 |
3.4817 |
2.8030 |
2.8030 |
| C3 |
2.3843 |
1.5166 |
| 2.5779 |
1.5169 |
3.9217 |
1.0968 |
1.0968 |
2.7850 |
2.7850 |
2.1624 |
2.1633 |
2.1633 |
4.7327 |
4.2317 |
4.2317 |
| C4 |
2.3843 |
1.5166 |
2.5779 |
| 3.9217 |
1.5169 |
2.7850 |
2.7850 |
1.0968 |
1.0968 |
4.7327 |
4.2317 |
4.2317 |
2.1624 |
2.1633 |
2.1633 |
| C5 |
2.7825 |
2.5375 |
1.5169 |
3.9217 |
| 5.0735 |
2.1687 |
2.1687 |
4.1953 |
4.1953 |
1.0916 |
1.0906 |
1.0906 |
6.0059 |
5.2175 |
5.2175 |
| C6 |
2.7825 |
2.5375 |
3.9217 |
1.5169 |
5.0735 |
| 4.1953 |
4.1953 |
2.1687 |
2.1687 |
6.0059 |
5.2175 |
5.2175 |
1.0916 |
1.0906 |
1.0906 |
| H7 |
3.0866 |
2.1277 |
1.0968 |
2.7850 |
2.1687 |
4.1953 |
| 1.7373 |
3.0790 |
2.5421 |
2.5070 |
3.0780 |
2.5352 |
4.8745 |
4.4126 |
4.7453 |
| H8 |
3.0866 |
2.1277 |
1.0968 |
2.7850 |
2.1687 |
4.1953 |
1.7373 |
| 2.5421 |
3.0790 |
2.5070 |
2.5352 |
3.0780 |
4.8745 |
4.7453 |
4.4126 |
| H9 |
3.0866 |
2.1277 |
2.7850 |
1.0968 |
4.1953 |
2.1687 |
3.0790 |
2.5421 |
| 1.7373 |
4.8745 |
4.4126 |
4.7453 |
2.5070 |
3.0780 |
2.5352 |
| H10 |
3.0866 |
2.1277 |
2.7850 |
1.0968 |
4.1953 |
2.1687 |
2.5421 |
3.0790 |
1.7373 |
| 4.8745 |
4.7453 |
4.4126 |
2.5070 |
2.5352 |
3.0780 |
| H11 |
3.8618 |
3.4817 |
2.1624 |
4.7327 |
1.0916 |
6.0059 |
2.5070 |
2.5070 |
4.8745 |
4.8745 |
| 1.7687 |
1.7687 |
6.8747 |
6.1971 |
6.1971 |
| H12 |
2.7562 |
2.8030 |
2.1633 |
4.2317 |
1.0906 |
5.2175 |
3.0780 |
2.5352 |
4.4126 |
4.7453 |
1.7687 |
| 1.7537 |
6.1971 |
5.4226 |
5.1312 |
| H13 |
2.7562 |
2.8030 |
2.1633 |
4.2317 |
1.0906 |
5.2175 |
2.5352 |
3.0780 |
4.7453 |
4.4126 |
1.7687 |
1.7537 |
| 6.1971 |
5.1312 |
5.4226 |
| H14 |
3.8618 |
3.4817 |
4.7327 |
2.1624 |
6.0059 |
1.0916 |
4.8745 |
4.8745 |
2.5070 |
2.5070 |
6.8747 |
6.1971 |
6.1971 |
| 1.7687 |
1.7687 |
| H15 |
2.7562 |
2.8030 |
4.2317 |
2.1633 |
5.2175 |
1.0906 |
4.4126 |
4.7453 |
3.0780 |
2.5352 |
6.1971 |
5.4226 |
5.1312 |
1.7687 |
| 1.7537 |
| H16 |
2.7562 |
2.8030 |
4.2317 |
2.1633 |
5.2175 |
1.0906 |
4.7453 |
4.4126 |
2.5352 |
3.0780 |
6.1971 |
5.1312 |
5.4226 |
1.7687 |
1.7537 |
|
Maximum atom distance is 6.8747Å
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 |
113.543 |
|
C2 |
C4 |
C6 |
113.543 |
|
C3 |
C2 |
C4 |
116.391 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C3 |
H7 |
107.926 |
|
C2 |
C3 |
H8 |
107.926 |
|
C2 |
C4 |
H9 |
107.926 |
|
C2 |
C4 |
H10 |
107.926 |
|
C3 |
C5 |
H11 |
110.938 |
|
C3 |
C5 |
H12 |
111.070 |
|
C3 |
C5 |
H13 |
111.070 |
|
C4 |
C6 |
H14 |
110.938 |
|
C4 |
C6 |
H15 |
111.070 |
|
C4 |
C6 |
H16 |
111.070 |
|
C5 |
C3 |
H7 |
111.128 |
|
C5 |
C3 |
H8 |
111.128 |
|
C6 |
C4 |
H9 |
111.128 |
|
C6 |
C4 |
H10 |
111.128 |
|
H7 |
C3 |
H8 |
104.743 |
|
H9 |
C4 |
H10 |
104.743 |
|
H11 |
C5 |
H12 |
108.292 |
|
H11 |
C5 |
H13 |
108.292 |
|
H12 |
C5 |
H13 |
107.032 |
|
H14 |
C6 |
H15 |
108.292 |
|
H14 |
C6 |
H16 |
108.292 |
|
H15 |
C6 |
H16 |
107.032 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.