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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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Geometry for C3H6O (Acetone enol)
1A' CS
1910171554
InChI=1S/C3H6O/c1-3(2)4/h4H,1H2,2H3 INChIKey=NARVIWMVBMUEOG-UHFFFAOYSA-N
PBEPBE/aug-cc-pVDZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.9471 |
-1.0675 |
0.0000 |
|
-1.3956 |
0.2978 |
0.0000 |
C2 |
0.0000 |
0.0945 |
0.0000 |
|
0.0823 |
0.0466 |
0.0000 |
C3 |
0.3537 |
1.3983 |
0.0000 |
|
1.0422 |
0.9970 |
0.0000 |
O4 |
-1.3090 |
-0.3442 |
0.0000 |
|
0.3458 |
-1.3086 |
0.0000 |
H5 |
1.9927 |
-0.7191 |
0.0000 |
|
-1.6079 |
1.3793 |
0.0000 |
H6 |
0.7770 |
-1.7024 |
0.8909 |
|
-1.8642 |
-0.1631 |
0.8909 |
H7 |
0.7770 |
-1.7024 |
-0.8909 |
|
-1.8642 |
-0.1631 |
-0.8909 |
H8 |
1.4097 |
1.6867 |
0.0000 |
|
0.7726 |
2.0580 |
0.0000 |
H9 |
-0.3943 |
2.2029 |
0.0000 |
|
2.1110 |
0.7429 |
0.0000 |
H10 |
-1.8949 |
0.4356 |
0.0000 |
|
1.3131 |
-1.4339 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
C1 |
|
1.4991 |
2.5362 |
2.3692 |
1.1021 |
1.1071 |
1.1071 |
2.7928 |
3.5348 |
3.2150 |
C2 |
1.4991 |
|
1.3509 |
1.3806 |
2.1524 |
2.1509 |
2.1509 |
2.1265 |
2.1449 |
1.9254 |
C3 |
2.5362 |
1.3509 |
| 2.4085 |
2.6776 |
3.2538 |
3.2538 |
1.0946 |
1.0986 |
2.4460 |
O4 |
2.3692 |
1.3806 |
2.4085 |
| 3.3229 |
2.6439 |
2.6439 |
3.3935 |
2.7064 |
0.9754 |
H5 |
1.1021 |
2.1524 |
2.6776 |
3.3229 |
| 1.7996 |
1.7996 |
2.4754 |
3.7730 |
4.0555 |
H6 |
1.1071 |
2.1509 |
3.2538 |
2.6439 |
1.7996 |
| 1.7819 |
3.5609 |
4.1734 |
3.5361 |
H7 |
1.1071 |
2.1509 |
3.2538 |
2.6439 |
1.7996 |
1.7819 |
| 3.5609 |
4.1734 |
3.5361 |
H8 |
2.7928 |
2.1265 |
1.0946 |
3.3935 |
2.4754 |
3.5609 |
3.5609 |
| 1.8764 |
3.5335 |
H9 |
3.5348 |
2.1449 |
1.0986 |
2.7064 |
3.7730 |
4.1734 |
4.1734 |
1.8764 |
| 2.3184 |
H10 |
3.2150 |
1.9254 |
2.4460 |
0.9754 |
4.0555 |
3.5361 |
3.5361 |
3.5335 |
2.3184 |
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Maximum atom distance is 4.1734Å
between atoms H6 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
125.641 |
|
C1 |
C2 |
O4 |
110.651 |
C3 |
C2 |
O4 |
123.708 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
C1 |
H5 |
110.752 |
|
C2 |
C1 |
H6 |
110.333 |
C2 |
C1 |
H7 |
110.333 |
|
C2 |
C3 |
H8 |
120.455 |
C2 |
C3 |
H9 |
121.911 |
|
C2 |
O4 |
H10 |
108.391 |
H5 |
C1 |
H6 |
109.085 |
|
H5 |
C1 |
H7 |
109.085 |
H6 |
C1 |
H7 |
107.167 |
|
H8 |
C3 |
H9 |
117.634 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.