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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
B3LYP/CEP-121G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.0903 |
-0.9450 |
0.0000 |
|
-1.4185 |
0.2638 |
0.0000 |
| C2 |
0.0000 |
0.1031 |
0.0000 |
|
0.0806 |
0.0642 |
0.0000 |
| C3 |
0.1748 |
1.4481 |
0.0000 |
|
1.0237 |
1.0390 |
0.0000 |
| O4 |
-1.2727 |
-0.5179 |
0.0000 |
|
0.3880 |
-1.3182 |
0.0000 |
| H5 |
2.0786 |
-0.4756 |
0.0000 |
|
-1.6672 |
1.3293 |
0.0000 |
| H6 |
0.9989 |
-1.5884 |
0.8849 |
|
-1.8647 |
-0.2086 |
0.8849 |
| H7 |
0.9989 |
-1.5884 |
-0.8849 |
|
-1.8647 |
-0.2086 |
-0.8849 |
| H8 |
1.1742 |
1.8702 |
0.0000 |
|
0.7310 |
2.0838 |
0.0000 |
| H9 |
-0.6629 |
2.1446 |
0.0000 |
|
2.0904 |
0.8179 |
0.0000 |
| H10 |
-1.9957 |
0.1437 |
0.0000 |
|
1.3560 |
-1.4713 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5123 |
2.5622 |
2.4013 |
1.0941 |
1.0978 |
1.0978 |
2.8165 |
3.5523 |
3.2724 |
| C2 |
1.5123 |
|
1.3563 |
1.4162 |
2.1576 |
2.1545 |
2.1545 |
2.1217 |
2.1464 |
1.9962 |
| C3 |
2.5622 |
1.3563 |
| 2.4414 |
2.7065 |
3.2684 |
3.2684 |
1.0850 |
1.0893 |
2.5323 |
| O4 |
2.4013 |
1.4162 |
2.4414 |
| 3.3516 |
2.6625 |
2.6625 |
3.4192 |
2.7315 |
0.9801 |
| H5 |
1.0941 |
2.1576 |
2.7065 |
3.3516 |
| 1.7852 |
1.7852 |
2.5141 |
3.7922 |
4.1211 |
| H6 |
1.0978 |
2.1545 |
3.2684 |
2.6625 |
1.7852 |
| 1.7697 |
3.5743 |
4.1808 |
3.5708 |
| H7 |
1.0978 |
2.1545 |
3.2684 |
2.6625 |
1.7852 |
1.7697 |
| 3.5743 |
4.1808 |
3.5708 |
| H8 |
2.8165 |
2.1217 |
1.0850 |
3.4192 |
2.5141 |
3.5743 |
3.5743 |
| 1.8575 |
3.6096 |
| H9 |
3.5523 |
2.1464 |
1.0893 |
2.7315 |
3.7922 |
4.1808 |
4.1808 |
1.8575 |
| 2.4042 |
| H10 |
3.2724 |
1.9962 |
2.5323 |
0.9801 |
4.1211 |
3.5708 |
3.5708 |
3.6096 |
2.4042 |
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Maximum atom distance is 4.1808Å
between atoms H6 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
126.467 |
|
C1 |
C2 |
O4 |
110.121 |
|
C3 |
C2 |
O4 |
123.411 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H5 |
110.727 |
|
C2 |
C1 |
H6 |
110.250 |
|
C2 |
C1 |
H7 |
110.250 |
|
C2 |
C3 |
H8 |
120.298 |
|
C2 |
C3 |
H9 |
122.341 |
|
C2 |
O4 |
H10 |
111.528 |
|
H5 |
C1 |
H6 |
109.063 |
|
H5 |
C1 |
H7 |
109.063 |
|
H6 |
C1 |
H7 |
107.412 |
|
H8 |
C3 |
H9 |
117.361 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.