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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/6-31+G**
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.9318 |
-1.0805 |
0.0000 |
|
-1.3948 |
0.3006 |
0.0000 |
C2 |
0.0000 |
0.0955 |
0.0000 |
|
0.0838 |
0.0457 |
0.0000 |
C3 |
0.3738 |
1.3933 |
0.0000 |
|
1.0441 |
0.9954 |
0.0000 |
O4 |
-1.3130 |
-0.3260 |
0.0000 |
|
0.3426 |
-1.3088 |
0.0000 |
H5 |
1.9802 |
-0.7510 |
0.0000 |
|
-1.6076 |
1.3787 |
0.0000 |
H6 |
0.7549 |
-1.7111 |
0.8882 |
|
-1.8636 |
-0.1568 |
0.8882 |
H7 |
0.7549 |
-1.7111 |
-0.8882 |
|
-1.8636 |
-0.1568 |
-0.8882 |
H8 |
1.4303 |
1.6640 |
0.0000 |
|
0.7758 |
2.0525 |
0.0000 |
H9 |
-0.3563 |
2.2091 |
0.0000 |
|
2.1099 |
0.7452 |
0.0000 |
H10 |
-1.8942 |
0.4585 |
0.0000 |
|
1.3096 |
-1.4432 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
C1 |
|
1.5005 |
2.5360 |
2.3683 |
1.0989 |
1.1036 |
1.1036 |
2.7894 |
3.5328 |
3.2179 |
C2 |
1.5005 |
|
1.3505 |
1.3790 |
2.1536 |
2.1500 |
2.1500 |
2.1227 |
2.1434 |
1.9286 |
C3 |
2.5360 |
1.3505 |
| 2.4086 |
2.6792 |
3.2513 |
3.2513 |
1.0906 |
1.0948 |
2.4531 |
O4 |
2.3683 |
1.3790 |
2.4086 |
| 3.3205 |
2.6426 |
2.6426 |
3.3891 |
2.7096 |
0.9763 |
H5 |
1.0989 |
2.1536 |
2.6792 |
3.3205 |
| 1.7922 |
1.7922 |
2.4768 |
3.7711 |
4.0588 |
H6 |
1.1036 |
2.1500 |
3.2513 |
2.6426 |
1.7922 |
| 1.7764 |
3.5547 |
4.1703 |
3.5374 |
H7 |
1.1036 |
2.1500 |
3.2513 |
2.6426 |
1.7922 |
1.7764 |
| 3.5547 |
4.1703 |
3.5374 |
H8 |
2.7894 |
2.1227 |
1.0906 |
3.3891 |
2.4768 |
3.5547 |
3.5547 |
| 1.8679 |
3.5363 |
H9 |
3.5328 |
2.1434 |
1.0948 |
2.7096 |
3.7711 |
4.1703 |
4.1703 |
1.8679 |
| 2.3301 |
H10 |
3.2179 |
1.9286 |
2.4531 |
0.9763 |
4.0588 |
3.5374 |
3.5374 |
3.5363 |
2.3301 |
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Maximum atom distance is 4.1703Å
between atoms H6 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
125.538 |
|
C1 |
C2 |
O4 |
110.595 |
C3 |
C2 |
O4 |
123.867 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
C1 |
H5 |
110.943 |
|
C2 |
C1 |
H6 |
110.380 |
C2 |
C1 |
H7 |
110.380 |
|
C2 |
C3 |
H8 |
120.442 |
C2 |
C3 |
H9 |
122.103 |
|
C2 |
O4 |
H10 |
108.734 |
H5 |
C1 |
H6 |
108.924 |
|
H5 |
C1 |
H7 |
108.924 |
H6 |
C1 |
H7 |
107.194 |
|
H8 |
C3 |
H9 |
117.456 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.