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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
TPSSh/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 |
1.2852 |
|
1.2852 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
0.0701 |
|
0.0701 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.2924 |
-0.7317 |
|
-0.7317 |
0.0000 |
1.2924 |
| C4 |
0.0000 |
-1.2924 |
-0.7317 |
|
-0.7317 |
0.0000 |
-1.2924 |
| C5 |
0.0000 |
2.5485 |
0.1301 |
|
0.1301 |
0.0000 |
2.5485 |
| C6 |
0.0000 |
-2.5485 |
0.1301 |
|
0.1301 |
0.0000 |
-2.5485 |
| H7 |
0.8704 |
1.2693 |
-1.3984 |
|
-1.3984 |
0.8704 |
1.2693 |
| H8 |
-0.8704 |
1.2693 |
-1.3984 |
|
-1.3984 |
-0.8704 |
1.2693 |
| H9 |
-0.8704 |
-1.2693 |
-1.3984 |
|
-1.3984 |
-0.8704 |
-1.2693 |
| H10 |
0.8704 |
-1.2693 |
-1.3984 |
|
-1.3984 |
0.8704 |
-1.2693 |
| H11 |
0.0000 |
3.4428 |
-0.4958 |
|
-0.4958 |
0.0000 |
3.4428 |
| H12 |
-0.8788 |
2.5762 |
0.7756 |
|
0.7756 |
-0.8788 |
2.5762 |
| H13 |
0.8788 |
2.5762 |
0.7756 |
|
0.7756 |
0.8788 |
2.5762 |
| H14 |
0.0000 |
-3.4428 |
-0.4958 |
|
-0.4958 |
0.0000 |
-3.4428 |
| H15 |
0.8788 |
-2.5762 |
0.7756 |
|
0.7756 |
0.8788 |
-2.5762 |
| H16 |
-0.8788 |
-2.5762 |
0.7756 |
|
0.7756 |
-0.8788 |
-2.5762 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| O1 |
|
1.2150 |
2.3954 |
2.3954 |
2.7980 |
2.7980 |
3.0936 |
3.0936 |
3.0936 |
3.0936 |
3.8762 |
2.7692 |
2.7692 |
3.8762 |
2.7692 |
2.7692 |
| C2 |
1.2150 |
|
1.5209 |
1.5209 |
2.5492 |
2.5492 |
2.1272 |
2.1272 |
2.1272 |
2.1272 |
3.4891 |
2.8119 |
2.8119 |
3.4891 |
2.8119 |
2.8119 |
| C3 |
2.3954 |
1.5209 |
| 2.5847 |
1.5233 |
3.9363 |
1.0966 |
1.0966 |
2.7864 |
2.7864 |
2.1634 |
2.1661 |
2.1661 |
4.7411 |
4.2438 |
4.2438 |
| C4 |
2.3954 |
1.5209 |
2.5847 |
| 3.9363 |
1.5233 |
2.7864 |
2.7864 |
1.0966 |
1.0966 |
4.7411 |
4.2438 |
4.2438 |
2.1634 |
2.1661 |
2.1661 |
| C5 |
2.7980 |
2.5492 |
1.5233 |
3.9363 |
| 5.0970 |
2.1749 |
2.1749 |
4.2034 |
4.2034 |
1.0916 |
1.0907 |
1.0907 |
6.0239 |
5.2394 |
5.2394 |
| C6 |
2.7980 |
2.5492 |
3.9363 |
1.5233 |
5.0970 |
| 4.2034 |
4.2034 |
2.1749 |
2.1749 |
6.0239 |
5.2394 |
5.2394 |
1.0916 |
1.0907 |
1.0907 |
| H7 |
3.0936 |
2.1272 |
1.0966 |
2.7864 |
2.1749 |
4.2034 |
| 1.7407 |
3.0780 |
2.5385 |
2.5093 |
3.0812 |
2.5366 |
4.8761 |
4.4174 |
4.7511 |
| H8 |
3.0936 |
2.1272 |
1.0966 |
2.7864 |
2.1749 |
4.2034 |
1.7407 |
| 2.5385 |
3.0780 |
2.5093 |
2.5366 |
3.0812 |
4.8761 |
4.7511 |
4.4174 |
| H9 |
3.0936 |
2.1272 |
2.7864 |
1.0966 |
4.2034 |
2.1749 |
3.0780 |
2.5385 |
| 1.7407 |
4.8761 |
4.4174 |
4.7511 |
2.5093 |
3.0812 |
2.5366 |
| H10 |
3.0936 |
2.1272 |
2.7864 |
1.0966 |
4.2034 |
2.1749 |
2.5385 |
3.0780 |
1.7407 |
| 4.8761 |
4.7511 |
4.4174 |
2.5093 |
2.5366 |
3.0812 |
| H11 |
3.8762 |
3.4891 |
2.1634 |
4.7411 |
1.0916 |
6.0239 |
2.5093 |
2.5093 |
4.8761 |
4.8761 |
| 1.7720 |
1.7720 |
6.8857 |
6.2143 |
6.2143 |
| H12 |
2.7692 |
2.8119 |
2.1661 |
4.2438 |
1.0907 |
5.2394 |
3.0812 |
2.5366 |
4.4174 |
4.7511 |
1.7720 |
| 1.7575 |
6.2143 |
5.4438 |
5.1523 |
| H13 |
2.7692 |
2.8119 |
2.1661 |
4.2438 |
1.0907 |
5.2394 |
2.5366 |
3.0812 |
4.7511 |
4.4174 |
1.7720 |
1.7575 |
| 6.2143 |
5.1523 |
5.4438 |
| H14 |
3.8762 |
3.4891 |
4.7411 |
2.1634 |
6.0239 |
1.0916 |
4.8761 |
4.8761 |
2.5093 |
2.5093 |
6.8857 |
6.2143 |
6.2143 |
| 1.7720 |
1.7720 |
| H15 |
2.7692 |
2.8119 |
4.2438 |
2.1661 |
5.2394 |
1.0907 |
4.4174 |
4.7511 |
3.0812 |
2.5366 |
6.2143 |
5.4438 |
5.1523 |
1.7720 |
| 1.7575 |
| H16 |
2.7692 |
2.8119 |
4.2438 |
2.1661 |
5.2394 |
1.0907 |
4.7511 |
4.4174 |
2.5366 |
3.0812 |
6.2143 |
5.1523 |
5.4438 |
1.7720 |
1.7575 |
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Maximum atom distance is 6.8857Å
between atoms H11 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
C3 |
121.815 |
|
O1 |
C2 |
C4 |
121.815 |
|
C2 |
C3 |
C5 |
113.733 |
|
C2 |
C4 |
C6 |
113.733 |
|
C3 |
C2 |
C4 |
116.370 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C3 |
H7 |
107.615 |
|
C2 |
C3 |
H8 |
107.615 |
|
C2 |
C4 |
H9 |
107.615 |
|
C2 |
C4 |
H10 |
107.615 |
|
C3 |
C5 |
H11 |
110.562 |
|
C3 |
C5 |
H12 |
110.838 |
|
C3 |
C5 |
H13 |
110.838 |
|
C4 |
C6 |
H14 |
110.562 |
|
C4 |
C6 |
H15 |
110.838 |
|
C4 |
C6 |
H16 |
110.838 |
|
C5 |
C3 |
H7 |
111.183 |
|
C5 |
C3 |
H8 |
111.183 |
|
C6 |
C4 |
H9 |
111.183 |
|
C6 |
C4 |
H10 |
111.183 |
|
H7 |
C3 |
H8 |
105.055 |
|
H9 |
C4 |
H10 |
105.055 |
|
H11 |
C5 |
H12 |
108.575 |
|
H11 |
C5 |
H13 |
108.575 |
|
H12 |
C5 |
H13 |
107.349 |
|
H14 |
C6 |
H15 |
108.575 |
|
H14 |
C6 |
H16 |
108.575 |
|
H15 |
C6 |
H16 |
107.349 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.