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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 CH(CN)3 (tricyanomethane)
1A1 C3V
1910171554
nChI=1S/C4HN3/c5-1-4(2-6)3-7/h4H INChIKey=HFWIMJHBCIGYFH-UHFFFAOYSA-N
PBEPBEultrafine/6-311G*
Point group is C3v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.0000 |
0.5027 |
|
0.0000 |
-0.0000 |
0.5027 |
H2 |
0.0000 |
0.0000 |
1.6116 |
|
0.0000 |
-0.0000 |
1.6116 |
C3 |
0.0000 |
1.4074 |
0.0591 |
|
0.0000 |
1.4074 |
0.0591 |
C4 |
1.2189 |
-0.7037 |
0.0591 |
|
1.2189 |
-0.7037 |
0.0591 |
C5 |
-1.2189 |
-0.7037 |
0.0591 |
|
-1.2189 |
-0.7037 |
0.0591 |
N6 |
0.0000 |
2.5229 |
-0.2711 |
|
0.0000 |
2.5229 |
-0.2711 |
N7 |
2.1849 |
-1.2614 |
-0.2711 |
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2.1849 |
-1.2614 |
-0.2711 |
N8 |
-2.1849 |
-1.2614 |
-0.2711 |
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-2.1849 |
-1.2614 |
-0.2711 |
Atom - Atom Distances (Å)
|
C1 |
H2 |
C3 |
C4 |
C5 |
N6 |
N7 |
N8 |
C1 |
|
1.1089 |
1.4757 |
1.4757 |
1.4757 |
2.6389 |
2.6389 |
2.6389 |
H2 |
1.1089 |
| 2.0955 |
2.0955 |
2.0955 |
3.1479 |
3.1479 |
3.1479 |
C3 |
1.4757 |
2.0955 |
| 2.4378 |
2.4378 |
1.1633 |
3.4649 |
3.4649 |
C4 |
1.4757 |
2.0955 |
2.4378 |
| 2.4378 |
3.4649 |
1.1633 |
3.4649 |
C5 |
1.4757 |
2.0955 |
2.4378 |
2.4378 |
| 3.4649 |
3.4649 |
1.1633 |
N6 |
2.6389 |
3.1479 |
1.1633 |
3.4649 |
3.4649 |
| 4.3698 |
4.3698 |
N7 |
2.6389 |
3.1479 |
3.4649 |
1.1633 |
3.4649 |
4.3698 |
| 4.3698 |
N8 |
2.6389 |
3.1479 |
3.4649 |
3.4649 |
1.1633 |
4.3698 |
4.3698 |
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Maximum atom distance is 4.3698Å
between atoms N6 and N7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C3 |
N6 |
178.998 |
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C1 |
C4 |
N7 |
178.998 |
C1 |
C5 |
N8 |
178.998 |
|
C3 |
C1 |
C4 |
111.375 |
C3 |
C1 |
C5 |
111.375 |
|
C4 |
C1 |
C5 |
111.375 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
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atom1 |
atom2 |
atom3 |
angle |
H2 |
C1 |
C3 |
107.493 |
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H2 |
C1 |
C4 |
107.493 |
H2 |
C1 |
C5 |
107.493 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.