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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 C4H2 (Diacetylene)
1Σg D*H
1910171554
InChI=1S/C4H2/c1-3-4-2/h1-2H INChIKey=LLCSWKVOHICRDD-UHFFFAOYSA-N
PBEPBE/6-311+G(3df,2p)
Point group is D∞h
| Atom |
Internal |
| x (Å) |
y (Å) |
z (Å) |
| C1 |
0.0000 |
0.0000 |
0.6800 |
| C2 |
0.0000 |
0.0000 |
-0.6800 |
| C3 |
0.0000 |
0.0000 |
1.8974 |
| C4 |
0.0000 |
0.0000 |
-1.8974 |
| H5 |
0.0000 |
0.0000 |
2.9677 |
| H6 |
0.0000 |
0.0000 |
-2.9677 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
| C1 |
|
1.3600 |
1.2174 |
2.5775 |
2.2877 |
3.6478 |
| C2 |
1.3600 |
| 2.5775 |
1.2174 |
3.6478 |
2.2877 |
| C3 |
1.2174 |
2.5775 |
| 3.7949 |
1.0703 |
4.8652 |
| C4 |
2.5775 |
1.2174 |
3.7949 |
| 4.8652 |
1.0703 |
| H5 |
2.2877 |
3.6478 |
1.0703 |
4.8652 |
| 5.9355 |
| H6 |
3.6478 |
2.2877 |
4.8652 |
1.0703 |
5.9355 |
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Maximum atom distance is 5.9355Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
180.000 |
|
C2 |
C1 |
C3 |
180.000 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H5 |
180.000 |
|
C2 |
C4 |
H6 |
180.000 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.