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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
PBE1PBE/6-311G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.8698 |
-1.1149 |
0.0000 |
|
-0.4156 |
1.3516 |
0.0000 |
| C2 |
0.0000 |
0.0956 |
0.0000 |
|
0.0784 |
-0.0548 |
0.0000 |
| C3 |
0.4393 |
1.3548 |
0.0000 |
|
1.3621 |
-0.4160 |
0.0000 |
| O4 |
-1.3134 |
-0.2538 |
0.0000 |
|
-0.9604 |
-0.9311 |
0.0000 |
| H5 |
1.9249 |
-0.8423 |
0.0000 |
|
0.4123 |
2.0602 |
0.0000 |
| H6 |
0.6574 |
-1.7275 |
0.8813 |
|
-1.0394 |
1.5285 |
0.8813 |
| H7 |
0.6574 |
-1.7275 |
-0.8813 |
|
-1.0394 |
1.5285 |
-0.8813 |
| H8 |
1.4995 |
1.5676 |
0.0000 |
|
2.1439 |
0.3311 |
0.0000 |
| H9 |
-0.2432 |
2.1997 |
0.0000 |
|
1.6637 |
-1.4594 |
0.0000 |
| H10 |
-1.8436 |
0.5476 |
0.0000 |
|
-0.6073 |
-1.8248 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.4906 |
2.5069 |
2.3469 |
1.0898 |
1.0941 |
1.0941 |
2.7554 |
3.4965 |
3.1822 |
| C2 |
1.4906 |
|
1.3336 |
1.3590 |
2.1412 |
2.1290 |
2.1290 |
2.1012 |
2.1182 |
1.8982 |
| C3 |
2.5069 |
1.3336 |
| 2.3789 |
2.6522 |
3.2133 |
3.2133 |
1.0813 |
1.0861 |
2.4214 |
| O4 |
2.3469 |
1.3590 |
2.3789 |
| 3.2913 |
2.6139 |
2.6139 |
3.3511 |
2.6768 |
0.9609 |
| H5 |
1.0898 |
2.1412 |
2.6522 |
3.2913 |
| 1.7796 |
1.7796 |
2.4471 |
3.7355 |
4.0166 |
| H6 |
1.0941 |
2.1290 |
3.2133 |
2.6139 |
1.7796 |
| 1.7626 |
3.5133 |
4.1245 |
3.4939 |
| H7 |
1.0941 |
2.1290 |
3.2133 |
2.6139 |
1.7796 |
1.7626 |
| 3.5133 |
4.1245 |
3.4939 |
| H8 |
2.7554 |
2.1012 |
1.0813 |
3.3511 |
2.4471 |
3.5133 |
3.5133 |
| 1.8538 |
3.4952 |
| H9 |
3.4965 |
2.1182 |
1.0861 |
2.6768 |
3.7355 |
4.1245 |
4.1245 |
1.8538 |
| 2.3002 |
| H10 |
3.1822 |
1.8982 |
2.4214 |
0.9609 |
4.0166 |
3.4939 |
3.4939 |
3.4952 |
2.3002 |
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Maximum atom distance is 4.1245Å
between atoms H6 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
125.069 |
|
C1 |
C2 |
O4 |
110.802 |
|
C3 |
C2 |
O4 |
124.129 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H5 |
111.210 |
|
C2 |
C1 |
H6 |
109.964 |
|
C2 |
C1 |
H7 |
109.964 |
|
C2 |
C3 |
H8 |
120.581 |
|
C2 |
C3 |
H9 |
121.841 |
|
C2 |
O4 |
H10 |
108.594 |
|
H5 |
C1 |
H6 |
109.150 |
|
H5 |
C1 |
H7 |
109.150 |
|
H6 |
C1 |
H7 |
107.313 |
|
H8 |
C3 |
H9 |
117.578 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.