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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
CCSD=FULL/TZVP
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.3027 |
|
0.0000 |
0.3027 |
0.0000 |
| C2 |
0.0000 |
1.3085 |
0.3593 |
|
1.2581 |
0.3593 |
-0.3598 |
| C3 |
0.0000 |
-1.3085 |
0.3593 |
|
-1.2581 |
0.3593 |
0.3598 |
| O4 |
0.7755 |
2.1508 |
-0.3928 |
|
2.2811 |
-0.3928 |
0.1542 |
| O5 |
-0.7755 |
-2.1508 |
-0.3928 |
|
-2.2811 |
-0.3928 |
-0.1542 |
| H6 |
-0.6491 |
1.8702 |
1.0181 |
|
1.6196 |
1.0181 |
-1.1383 |
| H7 |
0.6491 |
-1.8702 |
1.0181 |
|
-1.6196 |
1.0181 |
1.1383 |
| H8 |
1.3549 |
1.6099 |
-0.9397 |
|
1.9204 |
-0.9397 |
0.8600 |
| H9 |
-1.3549 |
-1.6099 |
-0.9397 |
|
-1.9204 |
-0.9397 |
-0.8600 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
O5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.3097 |
1.3097 |
2.3897 |
2.3897 |
2.1049 |
2.1049 |
2.4436 |
2.4436 |
| C2 |
1.3097 |
| 2.6170 |
1.3699 |
3.6240 |
1.0820 |
3.3105 |
1.9011 |
3.4700 |
| C3 |
1.3097 |
2.6170 |
| 3.6240 |
1.3699 |
3.3105 |
1.0820 |
3.4700 |
1.9011 |
| O4 |
2.3897 |
1.3699 |
3.6240 |
| 4.5726 |
2.0246 |
4.2632 |
0.9630 |
4.3567 |
| O5 |
2.3897 |
3.6240 |
1.3699 |
4.5726 |
| 4.2632 |
2.0246 |
4.3567 |
0.9630 |
| H6 |
2.1049 |
1.0820 |
3.3105 |
2.0246 |
4.2632 |
| 3.9593 |
2.8137 |
4.0549 |
| H7 |
2.1049 |
3.3105 |
1.0820 |
4.2632 |
2.0246 |
3.9593 |
| 4.0549 |
2.8137 |
| H8 |
2.4436 |
1.9011 |
3.4700 |
0.9630 |
4.3567 |
2.8137 |
4.0549 |
| 4.2084 |
| H9 |
2.4436 |
3.4700 |
1.9011 |
4.3567 |
0.9630 |
4.0549 |
2.8137 |
4.2084 |
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Maximum atom distance is 4.5726Å
between atoms O4 and O5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O4 |
126.195 |
|
C1 |
C3 |
O5 |
126.195 |
|
C2 |
C1 |
C3 |
175.044 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
123.020 |
|
C1 |
C3 |
H7 |
123.020 |
|
C2 |
O4 |
H8 |
107.888 |
|
C3 |
O5 |
H9 |
107.888 |
|
O4 |
C2 |
H6 |
110.776 |
|
O5 |
C3 |
H7 |
110.776 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.