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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 C6N4 (Tetracyanoethylene)
1AG D2H
1910171554
InChI=1S/C6N4/c7-1-5(2-8)6(3-9)4-10 INChIKey=NLDYACGHTUPAQU-UHFFFAOYSA-N
HSEh1PBE/6-31G*
Point group is D2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.6807 |
|
0.6807 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-0.6807 |
|
-0.6807 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.2155 |
1.4337 |
|
1.4337 |
1.2155 |
0.0000 |
| C4 |
0.0000 |
-1.2155 |
1.4337 |
|
1.4337 |
-1.2155 |
0.0000 |
| C5 |
0.0000 |
1.2155 |
-1.4337 |
|
-1.4337 |
1.2155 |
0.0000 |
| C6 |
0.0000 |
-1.2155 |
-1.4337 |
|
-1.4337 |
-1.2155 |
0.0000 |
| N7 |
0.0000 |
2.1889 |
2.0623 |
|
2.0623 |
2.1889 |
0.0000 |
| N8 |
0.0000 |
-2.1889 |
2.0623 |
|
2.0623 |
-2.1889 |
0.0000 |
| N9 |
0.0000 |
2.1889 |
-2.0623 |
|
-2.0623 |
2.1889 |
0.0000 |
| N10 |
0.0000 |
-2.1889 |
-2.0623 |
|
-2.0623 |
-2.1889 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
N7 |
N8 |
N9 |
N10 |
| C1 |
|
1.3613 |
1.4299 |
1.4299 |
2.4389 |
2.4389 |
2.5884 |
2.5884 |
3.5092 |
3.5092 |
| C2 |
1.3613 |
| 2.4389 |
2.4389 |
1.4299 |
1.4299 |
3.5092 |
3.5092 |
2.5884 |
2.5884 |
| C3 |
1.4299 |
2.4389 |
| 2.4311 |
2.8673 |
3.7592 |
1.1587 |
3.4620 |
3.6289 |
4.8797 |
| C4 |
1.4299 |
2.4389 |
2.4311 |
| 3.7592 |
2.8673 |
3.4620 |
1.1587 |
4.8797 |
3.6289 |
| C5 |
2.4389 |
1.4299 |
2.8673 |
3.7592 |
| 2.4311 |
3.6289 |
4.8797 |
1.1587 |
3.4620 |
| C6 |
2.4389 |
1.4299 |
3.7592 |
2.8673 |
2.4311 |
| 4.8797 |
3.6289 |
3.4620 |
1.1587 |
| N7 |
2.5884 |
3.5092 |
1.1587 |
3.4620 |
3.6289 |
4.8797 |
| 4.3777 |
4.1245 |
6.0147 |
| N8 |
2.5884 |
3.5092 |
3.4620 |
1.1587 |
4.8797 |
3.6289 |
4.3777 |
| 6.0147 |
4.1245 |
| N9 |
3.5092 |
2.5884 |
3.6289 |
4.8797 |
1.1587 |
3.4620 |
4.1245 |
6.0147 |
| 4.3777 |
| N10 |
3.5092 |
2.5884 |
4.8797 |
3.6289 |
3.4620 |
1.1587 |
6.0147 |
4.1245 |
4.3777 |
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Maximum atom distance is 6.0147Å
between atoms N7 and N10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C5 |
121.777 |
|
C1 |
C2 |
C6 |
121.777 |
|
C1 |
C3 |
N7 |
178.921 |
|
C1 |
C4 |
N8 |
178.921 |
|
C2 |
C1 |
C3 |
121.777 |
|
C2 |
C1 |
C4 |
121.777 |
|
C2 |
C5 |
N9 |
178.921 |
|
C2 |
C6 |
N10 |
178.921 |
|
C3 |
C1 |
C4 |
116.446 |
|
C5 |
C2 |
C6 |
116.446 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.