|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for C2H2 (Acetylene)
1Σg D*H
1910171554
InChI=1S/C2H2/c1-2/h1-2H INChIKey=HSFWRNGVRCDJHI-UHFFFAOYSA-N
B3LYPultrafine/cc-pVTZ
Point group is D∞h
| Atom |
Internal |
| x (Å) |
y (Å) |
z (Å) |
| C1 |
0.0000 |
0.0000 |
0.5980 |
| C2 |
0.0000 |
0.0000 |
-0.5980 |
| H3 |
0.0000 |
0.0000 |
1.6596 |
| H4 |
0.0000 |
0.0000 |
-1.6596 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
| C1 |
|
1.1960 |
1.0616 |
2.2576 |
| C2 |
1.1960 |
| 2.2576 |
1.0616 |
| H3 |
1.0616 |
2.2576 |
| 3.3192 |
| H4 |
2.2576 |
1.0616 |
3.3192 |
|
Maximum atom distance is 3.3192Å
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 |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H4 |
180.000 |
|
C2 |
C1 |
H3 |
180.000 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.