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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
PBEPBEultrafine/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.8881 |
-1.1146 |
0.0000 |
|
-0.4692 |
1.3457 |
0.0000 |
| C2 |
0.0000 |
0.0961 |
0.0000 |
|
0.0813 |
-0.0512 |
0.0000 |
| C3 |
0.4295 |
1.3743 |
0.0000 |
|
1.3916 |
-0.3696 |
0.0000 |
| O4 |
-1.3252 |
-0.2748 |
0.0000 |
|
-0.9392 |
-0.9744 |
0.0000 |
| H5 |
1.9491 |
-0.8254 |
0.0000 |
|
0.3413 |
2.0890 |
0.0000 |
| H6 |
0.6885 |
-1.7406 |
0.8878 |
|
-1.1052 |
1.5107 |
0.8878 |
| H7 |
0.6885 |
-1.7406 |
-0.8878 |
|
-1.1052 |
1.5107 |
-0.8878 |
| H8 |
1.4963 |
1.6030 |
0.0000 |
|
2.1540 |
0.4107 |
0.0000 |
| H9 |
-0.2647 |
2.2221 |
0.0000 |
|
1.7386 |
-1.4090 |
0.0000 |
| H10 |
-1.8618 |
0.5455 |
0.0000 |
|
-0.5315 |
-1.8658 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5015 |
2.5308 |
2.3672 |
1.0998 |
1.1045 |
1.1045 |
2.7849 |
3.5303 |
3.2121 |
| C2 |
1.5015 |
|
1.3484 |
1.3761 |
2.1560 |
2.1531 |
2.1531 |
2.1236 |
2.1425 |
1.9153 |
| C3 |
2.5308 |
1.3484 |
| 2.4080 |
2.6736 |
3.2493 |
3.2493 |
1.0910 |
1.0958 |
2.4366 |
| O4 |
2.3672 |
1.3761 |
2.4080 |
| 3.3203 |
2.6442 |
2.6442 |
3.3892 |
2.7128 |
0.9802 |
| H5 |
1.0998 |
2.1560 |
2.6736 |
3.3203 |
| 1.7931 |
1.7931 |
2.4704 |
3.7668 |
4.0500 |
| H6 |
1.1045 |
2.1531 |
3.2493 |
2.6442 |
1.7931 |
| 1.7757 |
3.5526 |
4.1714 |
3.5381 |
| H7 |
1.1045 |
2.1531 |
3.2493 |
2.6442 |
1.7931 |
1.7757 |
| 3.5526 |
4.1714 |
3.5381 |
| H8 |
2.7849 |
2.1236 |
1.0910 |
3.3892 |
2.4704 |
3.5526 |
3.5526 |
| 1.8666 |
3.5206 |
| H9 |
3.5303 |
2.1425 |
1.0958 |
2.7128 |
3.7668 |
4.1714 |
4.1714 |
1.8666 |
| 2.3156 |
| H10 |
3.2121 |
1.9153 |
2.4366 |
0.9802 |
4.0500 |
3.5381 |
3.5381 |
3.5206 |
2.3156 |
|
Maximum atom distance is 4.1714Å
between atoms H6 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
125.165 |
|
C1 |
C2 |
O4 |
110.626 |
|
C3 |
C2 |
O4 |
124.209 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H5 |
111.016 |
|
C2 |
C1 |
H6 |
110.495 |
|
C2 |
C1 |
H7 |
110.495 |
|
C2 |
C3 |
H8 |
120.679 |
|
C2 |
C3 |
H9 |
122.117 |
|
C2 |
O4 |
H10 |
107.557 |
|
H5 |
C1 |
H6 |
108.867 |
|
H5 |
C1 |
H7 |
108.867 |
|
H6 |
C1 |
H7 |
106.992 |
|
H8 |
C3 |
H9 |
117.204 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.