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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 C2H2 (Acetylene)
1Σg D*H
1910171554
InChI=1S/C2H2/c1-2/h1-2H INChIKey=HSFWRNGVRCDJHI-UHFFFAOYSA-N
PBE1PBE/6-31G
Point group is D∞h
Atom |
Internal |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.0000 |
0.0000 |
0.6052 |
C2 |
0.0000 |
0.0000 |
-0.6052 |
H3 |
0.0000 |
0.0000 |
1.6703 |
H4 |
0.0000 |
0.0000 |
-1.6703 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
H3 |
H4 |
C1 |
|
1.2105 |
1.0651 |
2.2755 |
C2 |
1.2105 |
| 2.2755 |
1.0651 |
H3 |
1.0651 |
2.2755 |
| 3.3406 |
H4 |
2.2755 |
1.0651 |
3.3406 |
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Maximum atom distance is 3.3406Å
between atoms H3 and H4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
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atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H4 |
180.000 |
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C2 |
C1 |
H3 |
180.000 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.