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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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Geometry for CH3COCH3 (Acetone)
1A1 C2V
1910171554
InChI=1S/C3H6O/c1-3(2)4/h1-2H3 INChIKey=CSCPPACGZOOCGX-UHFFFAOYSA-N
B3PW91/6-311G**
Point group is C2
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.0000 |
0.1852 |
|
0.1852 |
-0.0000 |
0.0000 |
O2 |
0.0000 |
0.0000 |
1.3932 |
|
1.3932 |
-0.0000 |
0.0000 |
C3 |
0.0000 |
1.2865 |
-0.6119 |
|
-0.6119 |
0.0000 |
1.2865 |
C4 |
0.0000 |
-1.2865 |
-0.6119 |
|
-0.6119 |
0.0000 |
-1.2865 |
H5 |
0.1223 |
2.1359 |
0.0593 |
|
0.0593 |
0.1223 |
2.1359 |
H6 |
-0.1223 |
-2.1359 |
0.0593 |
|
0.0593 |
-0.1223 |
-2.1359 |
H7 |
0.7959 |
1.2835 |
-1.3631 |
|
-1.3631 |
0.7959 |
1.2835 |
H8 |
-0.9474 |
1.3862 |
-1.1528 |
|
-1.1528 |
-0.9474 |
1.3862 |
H9 |
-0.7959 |
-1.2835 |
-1.3631 |
|
-1.3631 |
-0.7959 |
-1.2835 |
H10 |
0.9474 |
-1.3862 |
-1.1528 |
|
-1.1528 |
0.9474 |
-1.3862 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
C1 |
|
1.2081 |
1.5134 |
1.5134 |
2.1431 |
2.1431 |
2.1628 |
2.1469 |
2.1628 |
2.1469 |
O2 |
1.2081 |
| 2.3824 |
2.3824 |
2.5212 |
2.5212 |
3.1429 |
3.0498 |
3.1429 |
3.0498 |
C3 |
1.5134 |
2.3824 |
| 2.5730 |
1.0895 |
3.4897 |
1.0944 |
1.0955 |
2.7933 |
2.8868 |
C4 |
1.5134 |
2.3824 |
2.5730 |
| 3.4897 |
1.0895 |
2.7933 |
2.8868 |
1.0944 |
1.0955 |
H5 |
2.1431 |
2.5212 |
1.0895 |
3.4897 |
| 4.2788 |
1.7898 |
1.7820 |
3.8155 |
3.8151 |
H6 |
2.1431 |
2.5212 |
3.4897 |
1.0895 |
4.2788 |
| 3.8155 |
3.8151 |
1.7898 |
1.7820 |
H7 |
2.1628 |
3.1429 |
1.0944 |
2.7933 |
1.7898 |
3.8155 |
| 1.7589 |
3.0204 |
2.6822 |
H8 |
2.1469 |
3.0498 |
1.0955 |
2.8868 |
1.7820 |
3.8151 |
1.7589 |
| 2.6822 |
3.3580 |
H9 |
2.1628 |
3.1429 |
2.7933 |
1.0944 |
3.8155 |
1.7898 |
3.0204 |
2.6822 |
| 1.7589 |
H10 |
2.1469 |
3.0498 |
2.8868 |
1.0955 |
3.8151 |
1.7820 |
2.6822 |
3.3580 |
1.7589 |
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Maximum atom distance is 4.2788Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O2 |
C1 |
C3 |
121.782 |
|
O2 |
C1 |
C4 |
121.782 |
C3 |
C1 |
C4 |
116.436 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C3 |
H5 |
109.771 |
|
C1 |
C3 |
H7 |
111.049 |
C1 |
C3 |
H8 |
109.717 |
|
C1 |
C4 |
H6 |
109.771 |
C1 |
C4 |
H9 |
111.049 |
|
C1 |
C4 |
H10 |
109.717 |
H5 |
C3 |
H7 |
110.084 |
|
H5 |
C3 |
H8 |
109.287 |
H6 |
C4 |
H9 |
110.084 |
|
H6 |
C4 |
H10 |
109.287 |
H7 |
C3 |
H8 |
106.876 |
|
H9 |
C4 |
H10 |
106.876 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.