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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/STO-3G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.1436 |
0.0000 |
|
0.1433 |
0.0097 |
0.0000 |
| C2 |
-0.1471 |
1.3399 |
0.0000 |
|
1.3468 |
-0.0560 |
0.0000 |
| O3 |
0.0157 |
-1.2311 |
0.0000 |
|
-1.2293 |
-0.0678 |
0.0000 |
| H4 |
-0.2598 |
2.4105 |
0.0000 |
|
2.4226 |
-0.0958 |
0.0000 |
| H5 |
1.0170 |
-1.4631 |
0.0000 |
|
-1.5286 |
0.9155 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
H4 |
H5 |
| C1 |
|
1.2053 |
1.3748 |
2.2817 |
1.9015 |
| C2 |
1.2053 |
| 2.5761 |
1.0765 |
3.0351 |
| O3 |
1.3748 |
2.5761 |
| 3.6520 |
1.0279 |
| H4 |
2.2817 |
1.0765 |
3.6520 |
| 4.0786 |
| H5 |
1.9015 |
3.0351 |
1.0279 |
4.0786 |
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Maximum atom distance is 4.0786Å
between atoms H4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
O3 |
173.643 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H4 |
178.997 |
|
C1 |
O3 |
H5 |
103.697 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.