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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
HF/CEP-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.8365 |
-1.1632 |
0.0000 |
|
-0.4555 |
1.3584 |
0.0000 |
| C2 |
0.0000 |
0.0952 |
0.0000 |
|
0.0773 |
-0.0556 |
0.0000 |
| C3 |
0.4942 |
1.3519 |
0.0000 |
|
1.3859 |
-0.3885 |
0.0000 |
| O4 |
-1.3310 |
-0.2003 |
0.0000 |
|
-0.9401 |
-0.9634 |
0.0000 |
| H5 |
1.8975 |
-0.9264 |
0.0000 |
|
0.3564 |
2.0813 |
0.0000 |
| H6 |
0.6010 |
-1.7612 |
0.8818 |
|
-1.0785 |
1.5166 |
0.8818 |
| H7 |
0.6010 |
-1.7612 |
-0.8818 |
|
-1.0785 |
1.5166 |
-0.8818 |
| H8 |
1.5591 |
1.5230 |
0.0000 |
|
2.1469 |
0.3759 |
0.0000 |
| H9 |
-0.1569 |
2.2203 |
0.0000 |
|
1.7105 |
-1.4243 |
0.0000 |
| H10 |
-1.8376 |
0.6048 |
0.0000 |
|
-0.5824 |
-1.8448 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5111 |
2.5383 |
2.3718 |
1.0871 |
1.0912 |
1.0912 |
2.7817 |
3.5264 |
3.2057 |
| C2 |
1.5111 |
|
1.3503 |
1.3635 |
2.1550 |
2.1413 |
2.1413 |
2.1141 |
2.1309 |
1.9069 |
| C3 |
2.5383 |
1.3503 |
| 2.3960 |
2.6758 |
3.2373 |
3.2373 |
1.0786 |
1.0854 |
2.4485 |
| O4 |
2.3718 |
1.3635 |
2.3960 |
| 3.3092 |
2.6357 |
2.6357 |
3.3649 |
2.6903 |
0.9512 |
| H5 |
1.0871 |
2.1550 |
2.6758 |
3.3092 |
| 1.7763 |
1.7763 |
2.4727 |
3.7580 |
4.0367 |
| H6 |
1.0912 |
2.1413 |
3.2373 |
2.6357 |
1.7763 |
| 1.7636 |
3.5329 |
4.1479 |
3.5103 |
| H7 |
1.0912 |
2.1413 |
3.2373 |
2.6357 |
1.7763 |
1.7636 |
| 3.5329 |
4.1479 |
3.5103 |
| H8 |
2.7817 |
2.1141 |
1.0786 |
3.3649 |
2.4727 |
3.5329 |
3.5329 |
| 1.8524 |
3.5186 |
| H9 |
3.5264 |
2.1309 |
1.0854 |
2.6903 |
3.7580 |
4.1479 |
4.1479 |
1.8524 |
| 2.3312 |
| H10 |
3.2057 |
1.9069 |
2.4485 |
0.9512 |
4.0367 |
3.5103 |
3.5103 |
3.5186 |
2.3312 |
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Maximum atom distance is 4.1479Å
between atoms H6 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
124.919 |
|
C1 |
C2 |
O4 |
111.096 |
|
C3 |
C2 |
O4 |
123.985 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H5 |
111.031 |
|
C2 |
C1 |
H6 |
109.688 |
|
C2 |
C1 |
H7 |
109.688 |
|
C2 |
C3 |
H8 |
120.596 |
|
C2 |
C3 |
H9 |
121.672 |
|
C2 |
O4 |
H10 |
109.658 |
|
H5 |
C1 |
H6 |
109.273 |
|
H5 |
C1 |
H7 |
109.273 |
|
H6 |
C1 |
H7 |
107.826 |
|
H8 |
C3 |
H9 |
117.733 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.