|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for HOCHCCHOH (allenediol)
1A C2
1910171554
InChI=1S/C3H4O2/c4-2-1-3-5/h2-5H/t1-/m0/s1 INChIKey=AGRXSXQEULWPJL-SFOWXEAESA-N
MP3/6-31G*
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.3258 |
|
0.3132 |
0.0898 |
0.0000 |
| C2 |
0.0000 |
1.3134 |
0.3626 |
|
0.3486 |
0.0999 |
1.3134 |
| C3 |
0.0000 |
-1.3134 |
0.3626 |
|
0.3486 |
0.0999 |
-1.3134 |
| O4 |
0.7814 |
2.1435 |
-0.4023 |
|
-0.6020 |
0.6403 |
2.1435 |
| O5 |
-0.7814 |
-2.1435 |
-0.4023 |
|
-0.1714 |
-0.8620 |
-2.1435 |
| H6 |
-0.6452 |
1.8930 |
1.0165 |
|
1.1549 |
-0.3402 |
1.8930 |
| H7 |
0.6452 |
-1.8930 |
1.0165 |
|
0.7994 |
0.9002 |
-1.8930 |
| H8 |
1.3571 |
1.5879 |
-0.9517 |
|
-1.2887 |
1.0424 |
1.5879 |
| H9 |
-1.3571 |
-1.5879 |
-0.9517 |
|
-0.5409 |
-1.5668 |
-1.5879 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
O5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.3139 |
1.3139 |
2.3949 |
2.3949 |
2.1158 |
2.1158 |
2.4485 |
2.4485 |
| C2 |
1.3139 |
| 2.6268 |
1.3729 |
3.6257 |
1.0861 |
3.3353 |
1.9090 |
3.4622 |
| C3 |
1.3139 |
2.6268 |
| 3.6257 |
1.3729 |
3.3353 |
1.0861 |
3.4622 |
1.9090 |
| O4 |
2.3949 |
1.3729 |
3.6257 |
| 4.5630 |
2.0275 |
4.2807 |
0.9706 |
4.3357 |
| O5 |
2.3949 |
3.6257 |
1.3729 |
4.5630 |
| 4.2807 |
2.0275 |
4.3357 |
0.9706 |
| H6 |
2.1158 |
1.0861 |
3.3353 |
2.0275 |
4.2807 |
| 3.9998 |
2.8241 |
4.0616 |
| H7 |
2.1158 |
3.3353 |
1.0861 |
4.2807 |
2.0275 |
3.9998 |
| 4.0616 |
2.8241 |
| H8 |
2.4485 |
1.9090 |
3.4622 |
0.9706 |
4.3357 |
2.8241 |
4.0616 |
| 4.1776 |
| H9 |
2.4485 |
3.4622 |
1.9090 |
4.3357 |
0.9706 |
4.0616 |
2.8241 |
4.1776 |
|
Maximum atom distance is 4.5630Å
between atoms O4 and O5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O4 |
126.073 |
|
C1 |
C3 |
O5 |
126.073 |
|
C2 |
C1 |
C3 |
176.789 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
123.386 |
|
C1 |
C3 |
H7 |
123.386 |
|
C2 |
O4 |
H8 |
107.868 |
|
C3 |
O5 |
H9 |
107.868 |
|
O4 |
C2 |
H6 |
110.539 |
|
O5 |
C3 |
H7 |
110.539 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.