|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for C6N4 (Tetracyanoethylene)
1AG D2H
1910171554
InChI=1S/C6N4/c7-1-5(2-8)6(3-9)4-10 INChIKey=NLDYACGHTUPAQU-UHFFFAOYSA-N
HF/STO-3G
Point group is D2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.6739 |
|
0.6739 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-0.6739 |
|
-0.6739 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.2449 |
1.4431 |
|
1.4431 |
1.2449 |
0.0000 |
| C4 |
0.0000 |
-1.2449 |
1.4431 |
|
1.4431 |
-1.2449 |
0.0000 |
| C5 |
0.0000 |
1.2449 |
-1.4431 |
|
-1.4431 |
1.2449 |
0.0000 |
| C6 |
0.0000 |
-1.2449 |
-1.4431 |
|
-1.4431 |
-1.2449 |
0.0000 |
| N7 |
0.0000 |
2.2341 |
2.0553 |
|
2.0553 |
2.2341 |
0.0000 |
| N8 |
0.0000 |
-2.2341 |
2.0553 |
|
2.0553 |
-2.2341 |
0.0000 |
| N9 |
0.0000 |
2.2341 |
-2.0553 |
|
-2.0553 |
2.2341 |
0.0000 |
| N10 |
0.0000 |
-2.2341 |
-2.0553 |
|
-2.0553 |
-2.2341 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
N7 |
N8 |
N9 |
N10 |
| C1 |
|
1.3478 |
1.4634 |
1.4634 |
2.4559 |
2.4559 |
2.6267 |
2.6267 |
3.5270 |
3.5270 |
| C2 |
1.3478 |
| 2.4559 |
2.4559 |
1.4634 |
1.4634 |
3.5270 |
3.5270 |
2.6267 |
2.6267 |
| C3 |
1.4634 |
2.4559 |
| 2.4898 |
2.8863 |
3.8118 |
1.1633 |
3.5325 |
3.6356 |
4.9338 |
| C4 |
1.4634 |
2.4559 |
2.4898 |
| 3.8118 |
2.8863 |
3.5325 |
1.1633 |
4.9338 |
3.6356 |
| C5 |
2.4559 |
1.4634 |
2.8863 |
3.8118 |
| 2.4898 |
3.6356 |
4.9338 |
1.1633 |
3.5325 |
| C6 |
2.4559 |
1.4634 |
3.8118 |
2.8863 |
2.4898 |
| 4.9338 |
3.6356 |
3.5325 |
1.1633 |
| N7 |
2.6267 |
3.5270 |
1.1633 |
3.5325 |
3.6356 |
4.9338 |
| 4.4683 |
4.1106 |
6.0714 |
| N8 |
2.6267 |
3.5270 |
3.5325 |
1.1633 |
4.9338 |
3.6356 |
4.4683 |
| 6.0714 |
4.1106 |
| N9 |
3.5270 |
2.6267 |
3.6356 |
4.9338 |
1.1633 |
3.5325 |
4.1106 |
6.0714 |
| 4.4683 |
| N10 |
3.5270 |
2.6267 |
4.9338 |
3.6356 |
3.5325 |
1.1633 |
6.0714 |
4.1106 |
4.4683 |
|
Maximum atom distance is 6.0714Å
between atoms N7 and N10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C5 |
121.713 |
|
C1 |
C2 |
C6 |
121.713 |
|
C1 |
C3 |
N7 |
179.962 |
|
C1 |
C4 |
N8 |
179.962 |
|
C2 |
C1 |
C3 |
121.713 |
|
C2 |
C1 |
C4 |
121.713 |
|
C2 |
C5 |
N9 |
179.962 |
|
C2 |
C6 |
N10 |
179.962 |
|
C3 |
C1 |
C4 |
116.574 |
|
C5 |
C2 |
C6 |
116.574 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.