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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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Geometry for C(CN)4 (tetracyanomethane)
1A1 TD
1910171554
InChI=1S/C5N4/c6-1-5(2-7,3-8)4-9 INChIKey=XKGUKYPCHPHAJL-UHFFFAOYSA-N
BLYP/STO-3G
Point group is Td
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.0000 |
|
0.0000 |
0.0000 |
0.0000 |
| C2 |
0.8888 |
0.8888 |
0.8888 |
|
0.8888 |
0.8888 |
0.8888 |
| C3 |
-0.8888 |
-0.8888 |
0.8888 |
|
0.8888 |
-0.8888 |
-0.8888 |
| C4 |
-0.8888 |
0.8888 |
-0.8888 |
|
-0.8888 |
0.8888 |
-0.8888 |
| C5 |
0.8888 |
-0.8888 |
-0.8888 |
|
-0.8888 |
-0.8888 |
0.8888 |
| N6 |
1.5911 |
1.5911 |
1.5911 |
|
1.5911 |
1.5911 |
1.5911 |
| N7 |
-1.5911 |
-1.5911 |
1.5911 |
|
1.5911 |
-1.5911 |
-1.5911 |
| N8 |
-1.5911 |
1.5911 |
-1.5911 |
|
-1.5911 |
1.5911 |
-1.5911 |
| N9 |
1.5911 |
-1.5911 |
-1.5911 |
|
-1.5911 |
-1.5911 |
1.5911 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
N6 |
N7 |
N8 |
N9 |
| C1 |
|
1.5394 |
1.5394 |
1.5394 |
1.5394 |
2.7559 |
2.7559 |
2.7559 |
2.7559 |
| C2 |
1.5394 |
| 2.5138 |
2.5138 |
2.5138 |
1.2165 |
3.5767 |
3.5767 |
3.5767 |
| C3 |
1.5394 |
2.5138 |
| 2.5138 |
2.5138 |
3.5767 |
1.2165 |
3.5767 |
3.5767 |
| C4 |
1.5394 |
2.5138 |
2.5138 |
| 2.5138 |
3.5767 |
3.5767 |
1.2165 |
3.5767 |
| C5 |
1.5394 |
2.5138 |
2.5138 |
2.5138 |
| 3.5767 |
3.5767 |
3.5767 |
1.2165 |
| N6 |
2.7559 |
1.2165 |
3.5767 |
3.5767 |
3.5767 |
| 4.5004 |
4.5004 |
4.5004 |
| N7 |
2.7559 |
3.5767 |
1.2165 |
3.5767 |
3.5767 |
4.5004 |
| 4.5004 |
4.5004 |
| N8 |
2.7559 |
3.5767 |
3.5767 |
1.2165 |
3.5767 |
4.5004 |
4.5004 |
| 4.5004 |
| N9 |
2.7559 |
3.5767 |
3.5767 |
3.5767 |
1.2165 |
4.5004 |
4.5004 |
4.5004 |
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Maximum atom distance is 4.5004Å
between atoms N6 and N7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N6 |
180.000 |
|
C1 |
C3 |
N7 |
180.000 |
|
C1 |
C4 |
N8 |
180.000 |
|
C1 |
C5 |
N9 |
180.000 |
|
C2 |
C1 |
C3 |
109.471 |
|
C2 |
C1 |
C4 |
109.471 |
|
C2 |
C1 |
C5 |
109.471 |
|
C3 |
C1 |
C4 |
109.471 |
|
C3 |
C1 |
C5 |
109.471 |
|
C4 |
C1 |
C5 |
109.471 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.