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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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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
B3PW91/cc-pVDZ
Point group is D∞h
| Atom |
Internal |
| x (Å) |
y (Å) |
z (Å) |
| C1 |
0.0000 |
0.0000 |
0.6852 |
| C2 |
0.0000 |
0.0000 |
-0.6852 |
| C3 |
0.0000 |
0.0000 |
1.9029 |
| C4 |
0.0000 |
0.0000 |
-1.9029 |
| H5 |
0.0000 |
0.0000 |
2.9757 |
| H6 |
0.0000 |
0.0000 |
-2.9757 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
| C1 |
|
1.3704 |
1.2178 |
2.5881 |
2.2905 |
3.6609 |
| C2 |
1.3704 |
| 2.5881 |
1.2178 |
3.6609 |
2.2905 |
| C3 |
1.2178 |
2.5881 |
| 3.8059 |
1.0728 |
4.8787 |
| C4 |
2.5881 |
1.2178 |
3.8059 |
| 4.8787 |
1.0728 |
| H5 |
2.2905 |
3.6609 |
1.0728 |
4.8787 |
| 5.9515 |
| H6 |
3.6609 |
2.2905 |
4.8787 |
1.0728 |
5.9515 |
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Maximum atom distance is 5.9515Å
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.