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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/3-21G
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
0.0000 |
0.0000 |
1.2902 |
|
1.2902 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
0.0555 |
|
0.0555 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.2955 |
-0.7553 |
|
-0.7553 |
0.0000 |
1.2955 |
| C4 |
0.0000 |
-1.2955 |
-0.7553 |
|
-0.7553 |
0.0000 |
-1.2955 |
| C5 |
0.0000 |
2.5384 |
0.1486 |
|
0.1486 |
0.0000 |
2.5384 |
| C6 |
0.0000 |
-2.5384 |
0.1486 |
|
0.1486 |
0.0000 |
-2.5384 |
| H7 |
0.8798 |
1.2881 |
-1.4144 |
|
-1.4144 |
0.8798 |
1.2881 |
| H8 |
-0.8798 |
1.2881 |
-1.4144 |
|
-1.4144 |
-0.8798 |
1.2881 |
| H9 |
-0.8798 |
-1.2881 |
-1.4144 |
|
-1.4144 |
-0.8798 |
-1.2881 |
| H10 |
0.8798 |
-1.2881 |
-1.4144 |
|
-1.4144 |
0.8798 |
-1.2881 |
| H11 |
0.0000 |
3.4545 |
-0.4496 |
|
-0.4496 |
0.0000 |
3.4545 |
| H12 |
-0.8819 |
2.5365 |
0.7955 |
|
0.7955 |
-0.8819 |
2.5365 |
| H13 |
0.8819 |
2.5365 |
0.7955 |
|
0.7955 |
0.8819 |
2.5365 |
| H14 |
0.0000 |
-3.4545 |
-0.4496 |
|
-0.4496 |
0.0000 |
-3.4545 |
| H15 |
0.8819 |
-2.5365 |
0.7955 |
|
0.7955 |
0.8819 |
-2.5365 |
| H16 |
-0.8819 |
-2.5365 |
0.7955 |
|
0.7955 |
-0.8819 |
-2.5365 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| O1 |
|
1.2347 |
2.4212 |
2.4212 |
2.7833 |
2.7833 |
3.1222 |
3.1222 |
3.1222 |
3.1222 |
3.8679 |
2.7306 |
2.7306 |
3.8679 |
2.7306 |
2.7306 |
| C2 |
1.2347 |
|
1.5283 |
1.5283 |
2.5401 |
2.5401 |
2.1433 |
2.1433 |
2.1433 |
2.1433 |
3.4913 |
2.7855 |
2.7855 |
3.4913 |
2.7855 |
2.7855 |
| C3 |
2.4212 |
1.5283 |
| 2.5910 |
1.5368 |
3.9390 |
1.0993 |
1.0993 |
2.8078 |
2.8078 |
2.1805 |
2.1732 |
2.1732 |
4.7599 |
4.2269 |
4.2269 |
| C4 |
2.4212 |
1.5283 |
2.5910 |
| 3.9390 |
1.5368 |
2.8078 |
2.8078 |
1.0993 |
1.0993 |
4.7599 |
4.2269 |
4.2269 |
2.1805 |
2.1732 |
2.1732 |
| C5 |
2.7833 |
2.5401 |
1.5368 |
3.9390 |
| 5.0768 |
2.1864 |
2.1864 |
4.2261 |
4.2261 |
1.0942 |
1.0937 |
1.0937 |
6.0227 |
5.1914 |
5.1914 |
| C6 |
2.7833 |
2.5401 |
3.9390 |
1.5368 |
5.0768 |
| 4.2261 |
4.2261 |
2.1864 |
2.1864 |
6.0227 |
5.1914 |
5.1914 |
1.0942 |
1.0937 |
1.0937 |
| H7 |
3.1222 |
2.1433 |
1.0993 |
2.8078 |
2.1864 |
4.2261 |
| 1.7596 |
3.1198 |
2.5763 |
2.5295 |
3.0896 |
2.5381 |
4.9191 |
4.4172 |
4.7555 |
| H8 |
3.1222 |
2.1433 |
1.0993 |
2.8078 |
2.1864 |
4.2261 |
1.7596 |
| 2.5763 |
3.1198 |
2.5295 |
2.5381 |
3.0896 |
4.9191 |
4.7555 |
4.4172 |
| H9 |
3.1222 |
2.1433 |
2.8078 |
1.0993 |
4.2261 |
2.1864 |
3.1198 |
2.5763 |
| 1.7596 |
4.9191 |
4.4172 |
4.7555 |
2.5295 |
3.0896 |
2.5381 |
| H10 |
3.1222 |
2.1433 |
2.8078 |
1.0993 |
4.2261 |
2.1864 |
2.5763 |
3.1198 |
1.7596 |
| 4.9191 |
4.7555 |
4.4172 |
2.5295 |
2.5381 |
3.0896 |
| H11 |
3.8679 |
3.4913 |
2.1805 |
4.7599 |
1.0942 |
6.0227 |
2.5295 |
2.5295 |
4.9191 |
4.9191 |
| 1.7807 |
1.7807 |
6.9091 |
6.1823 |
6.1823 |
| H12 |
2.7306 |
2.7855 |
2.1732 |
4.2269 |
1.0937 |
5.1914 |
3.0896 |
2.5381 |
4.4172 |
4.7555 |
1.7807 |
| 1.7639 |
6.1823 |
5.3709 |
5.0730 |
| H13 |
2.7306 |
2.7855 |
2.1732 |
4.2269 |
1.0937 |
5.1914 |
2.5381 |
3.0896 |
4.7555 |
4.4172 |
1.7807 |
1.7639 |
| 6.1823 |
5.0730 |
5.3709 |
| H14 |
3.8679 |
3.4913 |
4.7599 |
2.1805 |
6.0227 |
1.0942 |
4.9191 |
4.9191 |
2.5295 |
2.5295 |
6.9091 |
6.1823 |
6.1823 |
| 1.7807 |
1.7807 |
| H15 |
2.7306 |
2.7855 |
4.2269 |
2.1732 |
5.1914 |
1.0937 |
4.4172 |
4.7555 |
3.0896 |
2.5381 |
6.1823 |
5.3709 |
5.0730 |
1.7807 |
| 1.7639 |
| H16 |
2.7306 |
2.7855 |
4.2269 |
2.1732 |
5.1914 |
1.0937 |
4.7555 |
4.4172 |
2.5381 |
3.0896 |
6.1823 |
5.0730 |
5.3709 |
1.7807 |
1.7639 |
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Maximum atom distance is 6.9091Å
between atoms H11 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
C3 |
122.039 |
|
O1 |
C2 |
C4 |
122.039 |
|
C2 |
C3 |
C5 |
111.934 |
|
C2 |
C4 |
C6 |
111.934 |
|
C3 |
C2 |
C4 |
115.923 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C3 |
H7 |
108.202 |
|
C2 |
C3 |
H8 |
108.202 |
|
C2 |
C4 |
H9 |
108.202 |
|
C2 |
C4 |
H10 |
108.202 |
|
C3 |
C5 |
H11 |
110.827 |
|
C3 |
C5 |
H12 |
110.269 |
|
C3 |
C5 |
H13 |
110.269 |
|
C4 |
C6 |
H14 |
110.827 |
|
C4 |
C6 |
H15 |
110.269 |
|
C4 |
C6 |
H16 |
110.269 |
|
C5 |
C3 |
H7 |
110.982 |
|
C5 |
C3 |
H8 |
110.982 |
|
C6 |
C4 |
H9 |
110.982 |
|
C6 |
C4 |
H10 |
110.982 |
|
H7 |
C3 |
H8 |
106.316 |
|
H9 |
C4 |
H10 |
106.316 |
|
H11 |
C5 |
H12 |
108.956 |
|
H11 |
C5 |
H13 |
108.956 |
|
H12 |
C5 |
H13 |
107.485 |
|
H14 |
C6 |
H15 |
108.956 |
|
H14 |
C6 |
H16 |
108.956 |
|
H15 |
C6 |
H16 |
107.485 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.