|
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
LSDA/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.9084 |
-1.0771 |
0.0000 |
|
-1.3715 |
0.3228 |
0.0000 |
| C2 |
0.0000 |
0.0911 |
0.0000 |
|
0.0812 |
0.0412 |
0.0000 |
| C3 |
0.3835 |
1.3756 |
0.0000 |
|
1.0533 |
0.9644 |
0.0000 |
| O4 |
-1.2977 |
-0.3092 |
0.0000 |
|
0.3114 |
-1.2972 |
0.0000 |
| H5 |
1.9611 |
-0.7602 |
0.0000 |
|
-1.5652 |
1.4049 |
0.0000 |
| H6 |
0.7222 |
-1.7070 |
0.8874 |
|
-1.8490 |
-0.1282 |
0.8874 |
| H7 |
0.7222 |
-1.7070 |
-0.8874 |
|
-1.8490 |
-0.1282 |
-0.8874 |
| H8 |
1.4438 |
1.6350 |
0.0000 |
|
0.8049 |
2.0273 |
0.0000 |
| H9 |
-0.3417 |
2.1973 |
0.0000 |
|
2.1141 |
0.6894 |
0.0000 |
| H10 |
-1.8768 |
0.4781 |
0.0000 |
|
1.2755 |
-1.4575 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.4798 |
2.5082 |
2.3360 |
1.0993 |
1.1041 |
1.1041 |
2.7645 |
3.5049 |
3.1900 |
| C2 |
1.4798 |
|
1.3406 |
1.3581 |
2.1379 |
2.1312 |
2.1312 |
2.1138 |
2.1337 |
1.9163 |
| C3 |
2.5082 |
1.3406 |
| 2.3801 |
2.6553 |
3.2256 |
3.2256 |
1.0915 |
1.0959 |
2.4320 |
| O4 |
2.3360 |
1.3581 |
2.3801 |
| 3.2899 |
2.6118 |
2.6118 |
3.3609 |
2.6826 |
0.9773 |
| H5 |
1.0993 |
2.1379 |
2.6553 |
3.2899 |
| 1.7941 |
1.7941 |
2.4505 |
3.7483 |
4.0327 |
| H6 |
1.1041 |
2.1312 |
3.2256 |
2.6118 |
1.7941 |
| 1.7749 |
3.5323 |
4.1428 |
3.5096 |
| H7 |
1.1041 |
2.1312 |
3.2256 |
2.6118 |
1.7941 |
1.7749 |
| 3.5323 |
4.1428 |
3.5096 |
| H8 |
2.7645 |
2.1138 |
1.0915 |
3.3609 |
2.4505 |
3.5323 |
3.5323 |
| 1.8719 |
3.5164 |
| H9 |
3.5049 |
2.1337 |
1.0959 |
2.6826 |
3.7483 |
4.1428 |
4.1428 |
1.8719 |
| 2.3048 |
| H10 |
3.1900 |
1.9163 |
2.4320 |
0.9773 |
4.0327 |
3.5096 |
3.5096 |
3.5164 |
2.3048 |
|
Maximum atom distance is 4.1428Å
between atoms H6 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
125.508 |
|
C1 |
C2 |
O4 |
110.728 |
|
C3 |
C2 |
O4 |
123.764 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H5 |
111.118 |
|
C2 |
C1 |
H6 |
110.296 |
|
C2 |
C1 |
H7 |
110.296 |
|
C2 |
C3 |
H8 |
120.372 |
|
C2 |
C3 |
H9 |
121.946 |
|
C2 |
O4 |
H10 |
109.196 |
|
H5 |
C1 |
H6 |
109.021 |
|
H5 |
C1 |
H7 |
109.021 |
|
H6 |
C1 |
H7 |
106.984 |
|
H8 |
C3 |
H9 |
117.682 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.