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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 C3H6O (Acetone enol)
1A' CS
1910171554
InChI=1S/C3H6O/c1-3(2)4/h4H,1H2,2H3 INChIKey=NARVIWMVBMUEOG-UHFFFAOYSA-N
HF/CEP-121G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.0712 |
-0.9527 |
0.0000 |
|
-0.3950 |
1.3781 |
0.0000 |
| C2 |
0.0000 |
0.1049 |
0.0000 |
|
0.0946 |
-0.0454 |
0.0000 |
| C3 |
0.1864 |
1.4306 |
0.0000 |
|
1.3703 |
-0.4514 |
0.0000 |
| O4 |
-1.2614 |
-0.4895 |
0.0000 |
|
-0.9874 |
-0.9250 |
0.0000 |
| H5 |
2.0571 |
-0.5056 |
0.0000 |
|
0.4350 |
2.0732 |
0.0000 |
| H6 |
0.9664 |
-1.5847 |
0.8762 |
|
-1.0100 |
1.5572 |
0.8762 |
| H7 |
0.9664 |
-1.5847 |
-0.8762 |
|
-1.0100 |
1.5572 |
-0.8762 |
| H8 |
1.1778 |
1.8406 |
0.0000 |
|
2.1691 |
0.2647 |
0.0000 |
| H9 |
-0.6368 |
2.1251 |
0.0000 |
|
1.6399 |
-1.4941 |
0.0000 |
| H10 |
-1.9859 |
0.1288 |
0.0000 |
|
-0.7438 |
-1.8458 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5054 |
2.5423 |
2.3781 |
1.0826 |
1.0854 |
1.0854 |
2.7953 |
3.5200 |
3.2427 |
| C2 |
1.5054 |
|
1.3387 |
1.3944 |
2.1458 |
2.1346 |
2.1346 |
2.0975 |
2.1182 |
1.9860 |
| C3 |
2.5423 |
1.3387 |
| 2.4048 |
2.6922 |
3.2354 |
3.2354 |
1.0728 |
1.0770 |
2.5325 |
| O4 |
2.3781 |
1.3944 |
2.4048 |
| 3.3185 |
2.6325 |
2.6325 |
3.3733 |
2.6883 |
0.9525 |
| H5 |
1.0826 |
2.1458 |
2.6922 |
3.3185 |
| 1.7669 |
1.7669 |
2.5055 |
3.7653 |
4.0924 |
| H6 |
1.0854 |
2.1346 |
3.2354 |
2.6325 |
1.7669 |
| 1.7524 |
3.5419 |
4.1353 |
3.5241 |
| H7 |
1.0854 |
2.1346 |
3.2354 |
2.6325 |
1.7669 |
1.7524 |
| 3.5419 |
4.1353 |
3.5241 |
| H8 |
2.7953 |
2.0975 |
1.0728 |
3.3733 |
2.5055 |
3.5419 |
3.5419 |
| 1.8367 |
3.5971 |
| H9 |
3.5200 |
2.1182 |
1.0770 |
2.6883 |
3.7653 |
4.1353 |
4.1353 |
1.8367 |
| 2.4095 |
| H10 |
3.2427 |
1.9860 |
2.5325 |
0.9525 |
4.0924 |
3.5241 |
3.5241 |
3.5971 |
2.4095 |
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Maximum atom distance is 4.1353Å
between atoms H6 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
126.631 |
|
C1 |
C2 |
O4 |
110.130 |
|
C3 |
C2 |
O4 |
123.240 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H5 |
110.966 |
|
C2 |
C1 |
H6 |
109.897 |
|
C2 |
C1 |
H7 |
109.897 |
|
C2 |
C3 |
H8 |
120.471 |
|
C2 |
C3 |
H9 |
122.150 |
|
C2 |
O4 |
H10 |
114.285 |
|
H5 |
C1 |
H6 |
109.178 |
|
H5 |
C1 |
H7 |
109.178 |
|
H6 |
C1 |
H7 |
107.656 |
|
H8 |
C3 |
H9 |
117.379 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.