|
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
CCSD/cc-pVDZ
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
0.0000 |
0.0000 |
1.2832 |
|
1.2832 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
0.0653 |
|
0.0653 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.2989 |
-0.7402 |
|
-0.7402 |
0.0000 |
1.2989 |
| C4 |
0.0000 |
-1.2989 |
-0.7402 |
|
-0.7402 |
0.0000 |
-1.2989 |
| C5 |
0.0000 |
2.5512 |
0.1389 |
|
0.1389 |
0.0000 |
2.5512 |
| C6 |
0.0000 |
-2.5512 |
0.1389 |
|
0.1389 |
0.0000 |
-2.5512 |
| H7 |
0.8816 |
1.2810 |
-1.4116 |
|
-1.4116 |
0.8816 |
1.2810 |
| H8 |
-0.8816 |
1.2810 |
-1.4116 |
|
-1.4116 |
-0.8816 |
1.2810 |
| H9 |
-0.8816 |
-1.2810 |
-1.4116 |
|
-1.4116 |
-0.8816 |
-1.2810 |
| H10 |
0.8816 |
-1.2810 |
-1.4116 |
|
-1.4116 |
0.8816 |
-1.2810 |
| H11 |
0.0000 |
3.4641 |
-0.4820 |
|
-0.4820 |
0.0000 |
3.4641 |
| H12 |
-0.8889 |
2.5696 |
0.7922 |
|
0.7922 |
-0.8889 |
2.5696 |
| H13 |
0.8889 |
2.5696 |
0.7922 |
|
0.7922 |
0.8889 |
2.5696 |
| H14 |
0.0000 |
-3.4641 |
-0.4820 |
|
-0.4820 |
0.0000 |
-3.4641 |
| H15 |
0.8889 |
-2.5696 |
0.7922 |
|
0.7922 |
0.8889 |
-2.5696 |
| H16 |
-0.8889 |
-2.5696 |
0.7922 |
|
0.7922 |
-0.8889 |
-2.5696 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| O1 |
|
1.2179 |
2.4044 |
2.4044 |
2.7961 |
2.7961 |
3.1112 |
3.1112 |
3.1112 |
3.1112 |
3.8879 |
2.7630 |
2.7630 |
3.8879 |
2.7630 |
2.7630 |
| C2 |
1.2179 |
|
1.5284 |
1.5284 |
2.5522 |
2.5522 |
2.1446 |
2.1446 |
2.1446 |
2.1446 |
3.5071 |
2.8145 |
2.8145 |
3.5071 |
2.8145 |
2.8145 |
| C3 |
2.4044 |
1.5284 |
| 2.5978 |
1.5301 |
3.9492 |
1.1083 |
1.1083 |
2.8078 |
2.8078 |
2.1806 |
2.1802 |
2.1802 |
4.7700 |
4.2549 |
4.2549 |
| C4 |
2.4044 |
1.5284 |
2.5978 |
| 3.9492 |
1.5301 |
2.8078 |
2.8078 |
1.1083 |
1.1083 |
4.7700 |
4.2549 |
4.2549 |
2.1806 |
2.1802 |
2.1802 |
| C5 |
2.7961 |
2.5522 |
1.5301 |
3.9492 |
| 5.1024 |
2.1897 |
2.1897 |
4.2269 |
4.2269 |
1.1040 |
1.1033 |
1.1033 |
6.0472 |
5.2383 |
5.2383 |
| C6 |
2.7961 |
2.5522 |
3.9492 |
1.5301 |
5.1024 |
| 4.2269 |
4.2269 |
2.1897 |
2.1897 |
6.0472 |
5.2383 |
5.2383 |
1.1040 |
1.1033 |
1.1033 |
| H7 |
3.1112 |
2.1446 |
1.1083 |
2.8078 |
2.1897 |
4.2269 |
| 1.7633 |
3.1101 |
2.5620 |
2.5313 |
3.1068 |
2.5529 |
4.9150 |
4.4367 |
4.7769 |
| H8 |
3.1112 |
2.1446 |
1.1083 |
2.8078 |
2.1897 |
4.2269 |
1.7633 |
| 2.5620 |
3.1101 |
2.5313 |
2.5529 |
3.1068 |
4.9150 |
4.7769 |
4.4367 |
| H9 |
3.1112 |
2.1446 |
2.8078 |
1.1083 |
4.2269 |
2.1897 |
3.1101 |
2.5620 |
| 1.7633 |
4.9150 |
4.4367 |
4.7769 |
2.5313 |
3.1068 |
2.5529 |
| H10 |
3.1112 |
2.1446 |
2.8078 |
1.1083 |
4.2269 |
2.1897 |
2.5620 |
3.1101 |
1.7633 |
| 4.9150 |
4.7769 |
4.4367 |
2.5313 |
2.5529 |
3.1068 |
| H11 |
3.8879 |
3.5071 |
2.1806 |
4.7700 |
1.1040 |
6.0472 |
2.5313 |
2.5313 |
4.9150 |
4.9150 |
| 1.7927 |
1.7927 |
6.9282 |
6.2305 |
6.2305 |
| H12 |
2.7630 |
2.8145 |
2.1802 |
4.2549 |
1.1033 |
5.2383 |
3.1068 |
2.5529 |
4.4367 |
4.7769 |
1.7927 |
| 1.7778 |
6.2305 |
5.4381 |
5.1392 |
| H13 |
2.7630 |
2.8145 |
2.1802 |
4.2549 |
1.1033 |
5.2383 |
2.5529 |
3.1068 |
4.7769 |
4.4367 |
1.7927 |
1.7778 |
| 6.2305 |
5.1392 |
5.4381 |
| H14 |
3.8879 |
3.5071 |
4.7700 |
2.1806 |
6.0472 |
1.1040 |
4.9150 |
4.9150 |
2.5313 |
2.5313 |
6.9282 |
6.2305 |
6.2305 |
| 1.7927 |
1.7927 |
| H15 |
2.7630 |
2.8145 |
4.2549 |
2.1802 |
5.2383 |
1.1033 |
4.4367 |
4.7769 |
3.1068 |
2.5529 |
6.2305 |
5.4381 |
5.1392 |
1.7927 |
| 1.7778 |
| H16 |
2.7630 |
2.8145 |
4.2549 |
2.1802 |
5.2383 |
1.1033 |
4.7769 |
4.4367 |
2.5529 |
3.1068 |
6.2305 |
5.1392 |
5.4381 |
1.7927 |
1.7778 |
|
Maximum atom distance is 6.9282Å
between atoms H11 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
C3 |
121.806 |
|
O1 |
C2 |
C4 |
121.806 |
|
C2 |
C3 |
C5 |
113.125 |
|
C2 |
C4 |
C6 |
113.125 |
|
C3 |
C2 |
C4 |
116.387 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C3 |
H7 |
107.790 |
|
C2 |
C3 |
H8 |
107.790 |
|
C2 |
C4 |
H9 |
107.790 |
|
C2 |
C4 |
H10 |
107.790 |
|
C3 |
C5 |
H11 |
110.711 |
|
C3 |
C5 |
H12 |
110.726 |
|
C3 |
C5 |
H13 |
110.726 |
|
C4 |
C6 |
H14 |
110.711 |
|
C4 |
C6 |
H15 |
110.726 |
|
C4 |
C6 |
H16 |
110.726 |
|
C5 |
C3 |
H7 |
111.177 |
|
C5 |
C3 |
H8 |
111.177 |
|
C6 |
C4 |
H9 |
111.177 |
|
C6 |
C4 |
H10 |
111.177 |
|
H7 |
C3 |
H8 |
105.405 |
|
H9 |
C4 |
H10 |
105.405 |
|
H11 |
C5 |
H12 |
108.614 |
|
H11 |
C5 |
H13 |
108.614 |
|
H12 |
C5 |
H13 |
107.347 |
|
H14 |
C6 |
H15 |
108.614 |
|
H14 |
C6 |
H16 |
108.614 |
|
H15 |
C6 |
H16 |
107.347 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.