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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
PBEPBE/6-311G*
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.1199 |
0.0000 |
|
0.1199 |
0.0022 |
0.0000 |
C2 |
-0.0026 |
1.3310 |
0.0000 |
|
1.3309 |
0.0215 |
0.0000 |
O3 |
-0.0992 |
-1.1889 |
0.0000 |
|
-1.1869 |
-0.1208 |
0.0000 |
H4 |
0.0215 |
2.4006 |
0.0000 |
|
2.3999 |
0.0651 |
0.0000 |
H5 |
0.7880 |
-1.5947 |
0.0000 |
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-1.6088 |
0.7589 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
O3 |
H4 |
H5 |
C1 |
|
1.2112 |
1.3125 |
2.2809 |
1.8870 |
C2 |
1.2112 |
| 2.5218 |
1.0699 |
3.0307 |
O3 |
1.3125 |
2.5218 |
| 3.5916 |
0.9756 |
H4 |
2.2809 |
1.0699 |
3.5916 |
| 4.0682 |
H5 |
1.8870 |
3.0307 |
0.9756 |
4.0682 |
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Maximum atom distance is 4.0682Å
between atoms H4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
C1 |
O3 |
175.540 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H4 |
178.581 |
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C1 |
O3 |
H5 |
110.246 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.