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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 C4N2 (2-Butynedinitrile)
1Σg D*H
1910171554
InChI=1S/C4N2/c5-3-1-2-4-6 INChIKey=ZEHZNAXXOOYTJM-UHFFFAOYSA-N
mPW1PW91/6-31G
Point group is D∞h
| Atom |
Internal |
| x (Å) |
y (Å) |
z (Å) |
| C1 |
0.0000 |
0.0000 |
0.6090 |
| C2 |
0.0000 |
0.0000 |
-0.6090 |
| C3 |
0.0000 |
0.0000 |
1.9709 |
| C4 |
0.0000 |
0.0000 |
-1.9709 |
| N5 |
0.0000 |
0.0000 |
3.1456 |
| N6 |
0.0000 |
0.0000 |
-3.1456 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
N5 |
N6 |
| C1 |
|
1.2180 |
1.3619 |
2.5800 |
2.5366 |
3.7546 |
| C2 |
1.2180 |
| 2.5800 |
1.3619 |
3.7546 |
2.5366 |
| C3 |
1.3619 |
2.5800 |
| 3.9419 |
1.1747 |
5.1165 |
| C4 |
2.5800 |
1.3619 |
3.9419 |
| 5.1165 |
1.1747 |
| N5 |
2.5366 |
3.7546 |
1.1747 |
5.1165 |
| 6.2912 |
| N6 |
3.7546 |
2.5366 |
5.1165 |
1.1747 |
6.2912 |
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Maximum atom distance is 6.2912Å
between atoms N5 and N6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
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atom1 |
atom2 |
atom3 |
angle |
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C1 |
C2 |
C4 |
180.000 |
|
C1 |
C3 |
N5 |
180.000 |
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C2 |
C1 |
C3 |
180.000 |
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C2 |
C4 |
N6 |
180.000 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.