|
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 C3H6O (Acetone enol)
1A' CS
1910171554
InChI=1S/C3H6O/c1-3(2)4/h4H,1H2,2H3 INChIKey=NARVIWMVBMUEOG-UHFFFAOYSA-N
CCSD=FULL/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.8598 |
-1.1371 |
0.0000 |
|
-0.5450 |
1.3173 |
0.0000 |
| C2 |
0.0000 |
0.0966 |
0.0000 |
|
0.0833 |
-0.0489 |
0.0000 |
| C3 |
0.4643 |
1.3619 |
0.0000 |
|
1.4095 |
-0.2894 |
0.0000 |
| O4 |
-1.3293 |
-0.2392 |
0.0000 |
|
-0.8795 |
-1.0250 |
0.0000 |
| H5 |
1.9284 |
-0.8755 |
0.0000 |
|
0.2217 |
2.1062 |
0.0000 |
| H6 |
0.6364 |
-1.7510 |
0.8897 |
|
-1.1875 |
1.4355 |
0.8897 |
| H7 |
0.6364 |
-1.7510 |
-0.8897 |
|
-1.1875 |
1.4355 |
-0.8897 |
| H8 |
1.5385 |
1.5563 |
0.0000 |
|
2.1212 |
0.5384 |
0.0000 |
| H9 |
-0.2135 |
2.2230 |
0.0000 |
|
1.8087 |
-1.3099 |
0.0000 |
| H10 |
-1.8366 |
0.5835 |
0.0000 |
|
-0.4270 |
-1.8792 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5037 |
2.5301 |
2.3661 |
1.1001 |
1.1038 |
1.1038 |
2.7776 |
3.5274 |
3.1986 |
| C2 |
1.5037 |
|
1.3478 |
1.3710 |
2.1596 |
2.1471 |
2.1471 |
2.1209 |
2.1372 |
1.9001 |
| C3 |
2.5301 |
1.3478 |
| 2.4042 |
2.6739 |
3.2421 |
3.2421 |
1.0917 |
1.0958 |
2.4290 |
| O4 |
2.3661 |
1.3710 |
2.4042 |
| 3.3192 |
2.6345 |
2.6345 |
3.3835 |
2.7033 |
0.9666 |
| H5 |
1.1001 |
2.1596 |
2.6739 |
3.3192 |
| 1.7965 |
1.7965 |
2.4629 |
3.7668 |
4.0378 |
| H6 |
1.1038 |
2.1471 |
3.2421 |
2.6345 |
1.7965 |
| 1.7795 |
3.5417 |
4.1601 |
3.5152 |
| H7 |
1.1038 |
2.1471 |
3.2421 |
2.6345 |
1.7965 |
1.7795 |
| 3.5417 |
4.1601 |
3.5152 |
| H8 |
2.7776 |
2.1209 |
1.0917 |
3.3835 |
2.4629 |
3.5417 |
3.5417 |
| 1.8746 |
3.5125 |
| H9 |
3.5274 |
2.1372 |
1.0958 |
2.7033 |
3.7668 |
4.1601 |
4.1601 |
1.8746 |
| 2.3071 |
| H10 |
3.1986 |
1.9001 |
2.4290 |
0.9666 |
4.0378 |
3.5152 |
3.5152 |
3.5125 |
2.3071 |
|
Maximum atom distance is 4.1601Å
between atoms H6 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
124.975 |
|
C1 |
C2 |
O4 |
110.700 |
|
C3 |
C2 |
O4 |
124.325 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H5 |
111.124 |
|
C2 |
C1 |
H6 |
109.907 |
|
C2 |
C1 |
H7 |
109.907 |
|
C2 |
C3 |
H8 |
120.408 |
|
C2 |
C3 |
H9 |
121.648 |
|
C2 |
O4 |
H10 |
107.484 |
|
H5 |
C1 |
H6 |
109.201 |
|
H5 |
C1 |
H7 |
109.201 |
|
H6 |
C1 |
H7 |
107.420 |
|
H8 |
C3 |
H9 |
117.945 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.