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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
MP2/3-21G*
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
0.0000 |
0.0000 |
1.2988 |
|
1.2988 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
0.0451 |
|
0.0451 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.3028 |
-0.7643 |
|
-0.7643 |
0.0000 |
1.3028 |
| C4 |
0.0000 |
-1.3028 |
-0.7643 |
|
-0.7643 |
0.0000 |
-1.3028 |
| C5 |
0.0000 |
2.5438 |
0.1554 |
|
0.1554 |
0.0000 |
2.5438 |
| C6 |
0.0000 |
-2.5438 |
0.1554 |
|
0.1554 |
0.0000 |
-2.5438 |
| H7 |
0.8823 |
1.3018 |
-1.4190 |
|
-1.4190 |
0.8823 |
1.3018 |
| H8 |
-0.8823 |
1.3018 |
-1.4190 |
|
-1.4190 |
-0.8823 |
1.3018 |
| H9 |
-0.8823 |
-1.3018 |
-1.4190 |
|
-1.4190 |
-0.8823 |
-1.3018 |
| H10 |
0.8823 |
-1.3018 |
-1.4190 |
|
-1.4190 |
0.8823 |
-1.3018 |
| H11 |
0.0000 |
3.4631 |
-0.4384 |
|
-0.4384 |
0.0000 |
3.4631 |
| H12 |
-0.8834 |
2.5352 |
0.7995 |
|
0.7995 |
-0.8834 |
2.5352 |
| H13 |
0.8834 |
2.5352 |
0.7995 |
|
0.7995 |
0.8834 |
2.5352 |
| H14 |
0.0000 |
-3.4631 |
-0.4384 |
|
-0.4384 |
0.0000 |
-3.4631 |
| H15 |
0.8834 |
-2.5352 |
0.7995 |
|
0.7995 |
0.8834 |
-2.5352 |
| H16 |
-0.8834 |
-2.5352 |
0.7995 |
|
0.7995 |
-0.8834 |
-2.5352 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| O1 |
|
1.2537 |
2.4400 |
2.4400 |
2.7889 |
2.7889 |
3.1400 |
3.1400 |
3.1400 |
3.1400 |
3.8744 |
2.7308 |
2.7308 |
3.8744 |
2.7308 |
2.7308 |
| C2 |
1.2537 |
|
1.5338 |
1.5338 |
2.5462 |
2.5462 |
2.1487 |
2.1487 |
2.1487 |
2.1487 |
3.4967 |
2.7887 |
2.7887 |
3.4967 |
2.7887 |
2.7887 |
| C3 |
2.4400 |
1.5338 |
| 2.6056 |
1.5446 |
3.9550 |
1.0987 |
1.0987 |
2.8269 |
2.8269 |
2.1847 |
2.1782 |
2.1782 |
4.7770 |
4.2375 |
4.2375 |
| C4 |
2.4400 |
1.5338 |
2.6056 |
| 3.9550 |
1.5446 |
2.8269 |
2.8269 |
1.0987 |
1.0987 |
4.7770 |
4.2375 |
4.2375 |
2.1847 |
2.1782 |
2.1782 |
| C5 |
2.7889 |
2.5462 |
1.5446 |
3.9550 |
| 5.0875 |
2.1909 |
2.1909 |
4.2480 |
4.2480 |
1.0944 |
1.0933 |
1.0933 |
6.0362 |
5.1953 |
5.1953 |
| C6 |
2.7889 |
2.5462 |
3.9550 |
1.5446 |
5.0875 |
| 4.2480 |
4.2480 |
2.1909 |
2.1909 |
6.0362 |
5.1953 |
5.1953 |
1.0944 |
1.0933 |
1.0933 |
| H7 |
3.1400 |
2.1487 |
1.0987 |
2.8269 |
2.1909 |
4.2480 |
| 1.7647 |
3.1453 |
2.6036 |
2.5321 |
3.0921 |
2.5383 |
4.9441 |
4.4322 |
4.7710 |
| H8 |
3.1400 |
2.1487 |
1.0987 |
2.8269 |
2.1909 |
4.2480 |
1.7647 |
| 2.6036 |
3.1453 |
2.5321 |
2.5383 |
3.0921 |
4.9441 |
4.7710 |
4.4322 |
| H9 |
3.1400 |
2.1487 |
2.8269 |
1.0987 |
4.2480 |
2.1909 |
3.1453 |
2.6036 |
| 1.7647 |
4.9441 |
4.4322 |
4.7710 |
2.5321 |
3.0921 |
2.5383 |
| H10 |
3.1400 |
2.1487 |
2.8269 |
1.0987 |
4.2480 |
2.1909 |
2.6036 |
3.1453 |
1.7647 |
| 4.9441 |
4.7710 |
4.4322 |
2.5321 |
2.5383 |
3.0921 |
| H11 |
3.8744 |
3.4967 |
2.1847 |
4.7770 |
1.0944 |
6.0362 |
2.5321 |
2.5321 |
4.9441 |
4.9441 |
| 1.7815 |
1.7815 |
6.9262 |
6.1881 |
6.1881 |
| H12 |
2.7308 |
2.7887 |
2.1782 |
4.2375 |
1.0933 |
5.1953 |
3.0921 |
2.5383 |
4.4322 |
4.7710 |
1.7815 |
| 1.7668 |
6.1881 |
5.3694 |
5.0704 |
| H13 |
2.7308 |
2.7887 |
2.1782 |
4.2375 |
1.0933 |
5.1953 |
2.5383 |
3.0921 |
4.7710 |
4.4322 |
1.7815 |
1.7668 |
| 6.1881 |
5.0704 |
5.3694 |
| H14 |
3.8744 |
3.4967 |
4.7770 |
2.1847 |
6.0362 |
1.0944 |
4.9441 |
4.9441 |
2.5321 |
2.5321 |
6.9262 |
6.1881 |
6.1881 |
| 1.7815 |
1.7815 |
| H15 |
2.7308 |
2.7887 |
4.2375 |
2.1782 |
5.1953 |
1.0933 |
4.4322 |
4.7710 |
3.0921 |
2.5383 |
6.1881 |
5.3694 |
5.0704 |
1.7815 |
| 1.7668 |
| H16 |
2.7308 |
2.7887 |
4.2375 |
2.1782 |
5.1953 |
1.0933 |
4.7710 |
4.4322 |
2.5383 |
3.0921 |
6.1881 |
5.0704 |
5.3694 |
1.7815 |
1.7668 |
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Maximum atom distance is 6.9262Å
between atoms H11 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
C3 |
121.852 |
|
O1 |
C2 |
C4 |
121.852 |
|
C2 |
C3 |
C5 |
111.606 |
|
C2 |
C4 |
C6 |
111.606 |
|
C3 |
C2 |
C4 |
116.296 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C3 |
H7 |
108.282 |
|
C2 |
C3 |
H8 |
108.282 |
|
C2 |
C4 |
H9 |
108.282 |
|
C2 |
C4 |
H10 |
108.282 |
|
C3 |
C5 |
H11 |
110.599 |
|
C3 |
C5 |
H12 |
110.149 |
|
C3 |
C5 |
H13 |
110.149 |
|
C4 |
C6 |
H14 |
110.599 |
|
C4 |
C6 |
H15 |
110.149 |
|
C4 |
C6 |
H16 |
110.149 |
|
C5 |
C3 |
H7 |
110.828 |
|
C5 |
C3 |
H8 |
110.828 |
|
C6 |
C4 |
H9 |
110.828 |
|
C6 |
C4 |
H10 |
110.828 |
|
H7 |
C3 |
H8 |
106.845 |
|
H9 |
C4 |
H10 |
106.845 |
|
H11 |
C5 |
H12 |
109.038 |
|
H11 |
C5 |
H13 |
109.038 |
|
H12 |
C5 |
H13 |
107.809 |
|
H14 |
C6 |
H15 |
109.038 |
|
H14 |
C6 |
H16 |
109.038 |
|
H15 |
C6 |
H16 |
107.809 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.