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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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Geometry for HCCOH (ethynol)
1A' CS
1910171554
InChI=1S/C2H2O/c1-2-3/h1,3H INChIKey=QFXZANXYUCUTQH-UHFFFAOYSA-N
LSDA/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.1146 |
0.0000 |
|
0.1143 |
0.0082 |
0.0000 |
| C2 |
0.0262 |
1.3294 |
0.0000 |
|
1.3241 |
0.1217 |
0.0000 |
| O3 |
-0.1214 |
-1.1809 |
0.0000 |
|
-1.1691 |
-0.2059 |
0.0000 |
| H4 |
0.0615 |
2.4029 |
0.0000 |
|
2.3923 |
0.2340 |
0.0000 |
| H5 |
0.7522 |
-1.6198 |
0.0000 |
|
-1.6697 |
0.6339 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
H4 |
H5 |
| C1 |
|
1.2151 |
1.3011 |
2.2892 |
1.8905 |
| C2 |
1.2151 |
| 2.5146 |
1.0741 |
3.0373 |
| O3 |
1.3011 |
2.5146 |
| 3.5885 |
0.9777 |
| H4 |
2.2892 |
1.0741 |
3.5885 |
| 4.0817 |
| H5 |
1.8905 |
3.0373 |
0.9777 |
4.0817 |
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Maximum atom distance is 4.0817Å
between atoms H4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
O3 |
175.883 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H4 |
179.353 |
|
C1 |
O3 |
H5 |
111.326 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.