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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 HOCHCCHOH (allenediol)
1A C2
1910171554
InChI=1S/C3H4O2/c4-2-1-3-5/h2-5H/t1-/m0/s1 INChIKey=AGRXSXQEULWPJL-SFOWXEAESA-N
CCD/6-311G**
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.3223 |
|
0.3097 |
0.0891 |
0.0000 |
| C2 |
0.0000 |
1.3147 |
0.3574 |
|
0.3434 |
0.0988 |
1.3147 |
| C3 |
0.0000 |
-1.3147 |
0.3574 |
|
0.3434 |
0.0988 |
-1.3147 |
| O4 |
0.7770 |
2.1466 |
-0.3987 |
|
-0.5979 |
0.6365 |
2.1466 |
| O5 |
-0.7770 |
-2.1466 |
-0.3987 |
|
-0.1684 |
-0.8569 |
-2.1466 |
| H6 |
-0.6508 |
1.8838 |
1.0156 |
|
1.1559 |
-0.3447 |
1.8838 |
| H7 |
0.6508 |
-1.8838 |
1.0156 |
|
0.7961 |
0.9062 |
-1.8838 |
| H8 |
1.3450 |
1.5922 |
-0.9371 |
|
-1.2723 |
1.0335 |
1.5922 |
| H9 |
-1.3450 |
-1.5922 |
-0.9371 |
|
-0.5288 |
-1.5516 |
-1.5922 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
O5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.3152 |
1.3152 |
2.3940 |
2.3940 |
2.1102 |
2.1102 |
2.4351 |
2.4351 |
| C2 |
1.3152 |
| 2.6295 |
1.3665 |
3.6272 |
1.0866 |
3.3298 |
1.8872 |
3.4547 |
| C3 |
1.3152 |
2.6295 |
| 3.6272 |
1.3665 |
3.3298 |
1.0866 |
3.4547 |
1.8872 |
| O4 |
2.3940 |
1.3665 |
3.6272 |
| 4.5658 |
2.0268 |
4.2732 |
0.9591 |
4.3326 |
| O5 |
2.3940 |
3.6272 |
1.3665 |
4.5658 |
| 4.2732 |
2.0268 |
4.3326 |
0.9591 |
| H6 |
2.1102 |
1.0866 |
3.3298 |
2.0268 |
4.2732 |
| 3.9862 |
2.8073 |
4.0469 |
| H7 |
2.1102 |
3.3298 |
1.0866 |
4.2732 |
2.0268 |
3.9862 |
| 4.0469 |
2.8073 |
| H8 |
2.4351 |
1.8872 |
3.4547 |
0.9591 |
4.3326 |
2.8073 |
4.0469 |
| 4.1684 |
| H9 |
2.4351 |
3.4547 |
1.8872 |
4.3326 |
0.9591 |
4.0469 |
2.8073 |
4.1684 |
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Maximum atom distance is 4.5658Å
between atoms O4 and O5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O4 |
126.424 |
|
C1 |
C3 |
O5 |
126.424 |
|
C2 |
C1 |
C3 |
176.940 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
122.665 |
|
C1 |
C3 |
H7 |
122.665 |
|
C2 |
O4 |
H8 |
107.182 |
|
C3 |
O5 |
H9 |
107.182 |
|
O4 |
C2 |
H6 |
110.910 |
|
O5 |
C3 |
H7 |
110.910 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.