|
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 CH3COCH3 (Acetone)
1A1 C2V
1910171554
InChI=1S/C3H6O/c1-3(2)4/h1-2H3 INChIKey=CSCPPACGZOOCGX-UHFFFAOYSA-N
B1B95/TZVP
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.1841 |
|
0.1841 |
-0.0001 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
1.3894 |
|
1.3894 |
-0.0011 |
0.0000 |
| C3 |
0.0000 |
1.2800 |
-0.6098 |
|
-0.6098 |
0.0005 |
1.2800 |
| C4 |
0.0000 |
-1.2800 |
-0.6098 |
|
-0.6098 |
0.0005 |
-1.2800 |
| H5 |
0.1551 |
2.1280 |
0.0497 |
|
0.0498 |
0.1551 |
2.1280 |
| H6 |
-0.1551 |
-2.1280 |
0.0497 |
|
0.0496 |
-0.1552 |
-2.1280 |
| H7 |
0.7687 |
1.2590 |
-1.3822 |
|
-1.3817 |
0.7697 |
1.2590 |
| H8 |
-0.9589 |
1.3914 |
-1.1188 |
|
-1.1195 |
-0.9580 |
1.3914 |
| H9 |
-0.7687 |
-1.2590 |
-1.3822 |
|
-1.3828 |
-0.7676 |
-1.2590 |
| H10 |
0.9589 |
-1.3914 |
-1.1188 |
|
-1.1181 |
0.9597 |
-1.3914 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.2052 |
1.5062 |
1.5062 |
2.1379 |
2.1379 |
2.1516 |
2.1338 |
2.1516 |
2.1338 |
| O2 |
1.2052 |
| 2.3738 |
2.3738 |
2.5193 |
2.5193 |
3.1397 |
3.0243 |
3.1397 |
3.0243 |
| C3 |
1.5062 |
2.3738 |
| 2.5599 |
1.0854 |
3.4746 |
1.0900 |
1.0913 |
2.7630 |
2.8836 |
| C4 |
1.5062 |
2.3738 |
2.5599 |
| 3.4746 |
1.0854 |
2.7630 |
2.8836 |
1.0900 |
1.0913 |
| H5 |
2.1379 |
2.5193 |
1.0854 |
3.4746 |
| 4.2672 |
1.7838 |
1.7745 |
3.7915 |
3.7944 |
| H6 |
2.1379 |
2.5193 |
3.4746 |
1.0854 |
4.2672 |
| 3.7915 |
3.7944 |
1.7838 |
1.7745 |
| H7 |
2.1516 |
3.1397 |
1.0900 |
2.7630 |
1.7838 |
3.7915 |
| 1.7526 |
2.9502 |
2.6703 |
| H8 |
2.1338 |
3.0243 |
1.0913 |
2.8836 |
1.7745 |
3.7944 |
1.7526 |
| 2.6703 |
3.3797 |
| H9 |
2.1516 |
3.1397 |
2.7630 |
1.0900 |
3.7915 |
1.7838 |
2.9502 |
2.6703 |
| 1.7526 |
| H10 |
2.1338 |
3.0243 |
2.8836 |
1.0913 |
3.7944 |
1.7745 |
2.6703 |
3.3797 |
1.7526 |
|
Maximum atom distance is 4.2672Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
C3 |
121.809 |
|
O2 |
C1 |
C4 |
121.809 |
|
C3 |
C1 |
C4 |
116.383 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H5 |
110.102 |
|
C1 |
C3 |
H7 |
110.929 |
|
C1 |
C3 |
H8 |
109.431 |
|
C1 |
C4 |
H6 |
110.102 |
|
C1 |
C4 |
H9 |
110.929 |
|
C1 |
C4 |
H10 |
109.431 |
|
H5 |
C3 |
H7 |
110.172 |
|
H5 |
C3 |
H8 |
109.219 |
|
H6 |
C4 |
H9 |
110.172 |
|
H6 |
C4 |
H10 |
109.219 |
|
H7 |
C3 |
H8 |
106.919 |
|
H9 |
C4 |
H10 |
106.919 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.