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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
B3LYP/CEP-121G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.1345 |
0.0000 |
|
0.1345 |
0.0017 |
0.0000 |
| C2 |
-0.1544 |
1.3448 |
0.0000 |
|
1.3466 |
-0.1377 |
0.0000 |
| O3 |
0.0304 |
-1.2128 |
0.0000 |
|
-1.2131 |
0.0154 |
0.0000 |
| H4 |
-0.2575 |
2.4050 |
0.0000 |
|
2.4080 |
-0.2277 |
0.0000 |
| H5 |
0.9406 |
-1.5780 |
0.0000 |
|
-1.5895 |
0.9210 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
H4 |
H5 |
| C1 |
|
1.2201 |
1.3476 |
2.2851 |
1.9538 |
| C2 |
1.2201 |
| 2.5643 |
1.0652 |
3.1212 |
| O3 |
1.3476 |
2.5643 |
| 3.6293 |
0.9807 |
| H4 |
2.2851 |
1.0652 |
3.6293 |
| 4.1593 |
| H5 |
1.9538 |
3.1212 |
0.9807 |
4.1593 |
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Maximum atom distance is 4.1593Å
between atoms H4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
O3 |
174.023 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H4 |
178.284 |
|
C1 |
O3 |
H5 |
113.152 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.