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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
B3LYP/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 |
0.3192 |
|
0.0000 |
0.3192 |
0.0000 |
| C2 |
0.0000 |
1.3085 |
0.3559 |
|
1.2583 |
0.3559 |
-0.3590 |
| C3 |
0.0000 |
-1.3085 |
0.3559 |
|
-1.2583 |
0.3559 |
0.3590 |
| O4 |
0.7745 |
2.1511 |
-0.3944 |
|
2.2810 |
-0.3944 |
0.1545 |
| O5 |
-0.7745 |
-2.1511 |
-0.3944 |
|
-2.2810 |
-0.3944 |
-0.1545 |
| H6 |
-0.6476 |
1.8828 |
1.0121 |
|
1.6328 |
1.0121 |
-1.1393 |
| H7 |
0.6476 |
-1.8828 |
1.0121 |
|
-1.6328 |
1.0121 |
1.1393 |
| H8 |
1.3505 |
1.6114 |
-0.9502 |
|
1.9201 |
-0.9502 |
0.8566 |
| H9 |
-1.3505 |
-1.6114 |
-0.9502 |
|
-1.9201 |
-0.9502 |
-0.8566 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
O5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.3090 |
1.3090 |
2.3950 |
2.3950 |
2.1081 |
2.1081 |
2.4560 |
2.4560 |
| C2 |
1.3090 |
| 2.6170 |
1.3684 |
3.6237 |
1.0861 |
3.3218 |
1.9030 |
3.4721 |
| C3 |
1.3090 |
2.6170 |
| 3.6237 |
1.3684 |
3.3218 |
1.0861 |
3.4721 |
1.9030 |
| O4 |
2.3950 |
1.3684 |
3.6237 |
| 4.5725 |
2.0180 |
4.2739 |
0.9654 |
4.3567 |
| O5 |
2.3950 |
3.6237 |
1.3684 |
4.5725 |
| 4.2739 |
2.0180 |
4.3567 |
0.9654 |
| H6 |
2.1081 |
1.0861 |
3.3218 |
2.0180 |
4.2739 |
| 3.9821 |
2.8136 |
4.0686 |
| H7 |
2.1081 |
3.3218 |
1.0861 |
4.2739 |
2.0180 |
3.9821 |
| 4.0686 |
2.8136 |
| H8 |
2.4560 |
1.9030 |
3.4721 |
0.9654 |
4.3567 |
2.8136 |
4.0686 |
| 4.2050 |
| H9 |
2.4560 |
3.4721 |
1.9030 |
4.3567 |
0.9654 |
4.0686 |
2.8136 |
4.2050 |
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Maximum atom distance is 4.5725Å
between atoms O4 and O5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O4 |
126.879 |
|
C1 |
C3 |
O5 |
126.879 |
|
C2 |
C1 |
C3 |
176.789 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
123.055 |
|
C1 |
C3 |
H7 |
123.055 |
|
C2 |
O4 |
H8 |
108.007 |
|
C3 |
O5 |
H9 |
108.007 |
|
O4 |
C2 |
H6 |
110.066 |
|
O5 |
C3 |
H7 |
110.066 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.