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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
G2
This model chemistry uses a geometry from
MP2=FULL/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 |
0.6808 |
|
0.6808 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-0.6808 |
|
-0.6808 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.2211 |
1.4311 |
|
1.4311 |
0.0000 |
1.2211 |
| C4 |
0.0000 |
-1.2211 |
1.4311 |
|
1.4311 |
0.0000 |
-1.2211 |
| C5 |
0.0000 |
1.2211 |
-1.4311 |
|
-1.4311 |
0.0000 |
1.2211 |
| C6 |
0.0000 |
-1.2211 |
-1.4311 |
|
-1.4311 |
0.0000 |
-1.2211 |
| N7 |
0.0000 |
2.2152 |
2.0580 |
|
2.0580 |
0.0000 |
2.2152 |
| N8 |
0.0000 |
-2.2152 |
2.0580 |
|
2.0580 |
0.0000 |
-2.2152 |
| N9 |
0.0000 |
2.2152 |
-2.0580 |
|
-2.0580 |
0.0000 |
2.2152 |
| N10 |
0.0000 |
-2.2152 |
-2.0580 |
|
-2.0580 |
0.0000 |
-2.2152 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
N7 |
N8 |
N9 |
N10 |
| C1 |
|
1.3615 |
1.4332 |
1.4332 |
2.4395 |
2.4395 |
2.6085 |
2.6085 |
3.5225 |
3.5225 |
| C2 |
1.3615 |
| 2.4395 |
2.4395 |
1.4332 |
1.4332 |
3.5225 |
3.5225 |
2.6085 |
2.6085 |
| C3 |
1.4332 |
2.4395 |
| 2.4423 |
2.8622 |
3.7626 |
1.1753 |
3.4931 |
3.6280 |
4.8972 |
| C4 |
1.4332 |
2.4395 |
2.4423 |
| 3.7626 |
2.8622 |
3.4931 |
1.1753 |
4.8972 |
3.6280 |
| C5 |
2.4395 |
1.4332 |
2.8622 |
3.7626 |
| 2.4423 |
3.6280 |
4.8972 |
1.1753 |
3.4931 |
| C6 |
2.4395 |
1.4332 |
3.7626 |
2.8622 |
2.4423 |
| 4.8972 |
3.6280 |
3.4931 |
1.1753 |
| N7 |
2.6085 |
3.5225 |
1.1753 |
3.4931 |
3.6280 |
4.8972 |
| 4.4305 |
4.1160 |
6.0474 |
| N8 |
2.6085 |
3.5225 |
3.4931 |
1.1753 |
4.8972 |
3.6280 |
4.4305 |
| 6.0474 |
4.1160 |
| N9 |
3.5225 |
2.6085 |
3.6280 |
4.8972 |
1.1753 |
3.4931 |
4.1160 |
6.0474 |
| 4.4305 |
| N10 |
3.5225 |
2.6085 |
4.8972 |
3.6280 |
3.4931 |
1.1753 |
6.0474 |
4.1160 |
4.4305 |
|
Maximum atom distance is 6.0474Å
between atoms N7 and N10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C5 |
121.826 |
|
C1 |
C2 |
C6 |
121.826 |
|
C1 |
C3 |
N7 |
179.152 |
|
C1 |
C4 |
N8 |
179.152 |
|
C2 |
C1 |
C3 |
121.826 |
|
C2 |
C1 |
C4 |
121.826 |
|
C2 |
C5 |
N9 |
179.152 |
|
C2 |
C6 |
N10 |
179.152 |
|
C3 |
C1 |
C4 |
116.348 |
|
C5 |
C2 |
C6 |
116.348 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.