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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
HF/STO-3G
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.3666 |
|
0.0000 |
0.3666 |
0.0000 |
| C2 |
0.0000 |
1.2905 |
0.3720 |
|
1.2369 |
0.3720 |
-0.3680 |
| C3 |
0.0000 |
-1.2905 |
0.3720 |
|
-1.2369 |
0.3720 |
0.3680 |
| O4 |
0.7970 |
2.1234 |
-0.4248 |
|
2.2625 |
-0.4248 |
0.1584 |
| O5 |
-0.7970 |
-2.1234 |
-0.4248 |
|
-2.2625 |
-0.4248 |
-0.1584 |
| H6 |
-0.6495 |
1.8802 |
1.0207 |
|
1.6170 |
1.0207 |
-1.1586 |
| H7 |
0.6495 |
-1.8802 |
1.0207 |
|
-1.6170 |
1.0207 |
1.1586 |
| H8 |
1.3615 |
1.5061 |
-0.9544 |
|
1.8318 |
-0.9544 |
0.8755 |
| H9 |
-1.3615 |
-1.5061 |
-0.9544 |
|
-1.8318 |
-0.9544 |
-0.8755 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
O5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.2905 |
1.2905 |
2.4021 |
2.4021 |
2.0940 |
2.0940 |
2.4222 |
2.4222 |
| C2 |
1.2905 |
| 2.5810 |
1.4014 |
3.5951 |
1.0910 |
3.3009 |
1.9130 |
3.3814 |
| C3 |
1.2905 |
2.5810 |
| 3.5951 |
1.4014 |
3.3009 |
1.0910 |
3.3814 |
1.9130 |
| O4 |
2.4021 |
1.4014 |
3.5951 |
| 4.5361 |
2.0593 |
4.2591 |
0.9900 |
4.2560 |
| O5 |
2.4021 |
3.5951 |
1.4014 |
4.5361 |
| 4.2591 |
2.0593 |
4.2560 |
0.9900 |
| H6 |
2.0940 |
1.0910 |
3.3009 |
2.0593 |
4.2591 |
| 3.9784 |
2.8433 |
3.9843 |
| H7 |
2.0940 |
3.3009 |
1.0910 |
4.2591 |
2.0593 |
3.9784 |
| 3.9843 |
2.8433 |
| H8 |
2.4222 |
1.9130 |
3.3814 |
0.9900 |
4.2560 |
2.8433 |
3.9843 |
| 4.0606 |
| H9 |
2.4222 |
3.3814 |
1.9130 |
4.2560 |
0.9900 |
3.9843 |
2.8433 |
4.0606 |
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Maximum atom distance is 4.5361Å
between atoms O4 and O5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O4 |
126.295 |
|
C1 |
C3 |
O5 |
126.295 |
|
C2 |
C1 |
C3 |
179.513 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
122.891 |
|
C1 |
C3 |
H7 |
122.891 |
|
C2 |
O4 |
H8 |
104.943 |
|
C3 |
O5 |
H9 |
104.943 |
|
O4 |
C2 |
H6 |
110.813 |
|
O5 |
C3 |
H7 |
110.813 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.