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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
B3LYP/CEP-121G
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.5159 |
|
0.0000 |
0.0000 |
0.5159 |
| H2 |
0.0000 |
0.0000 |
1.6170 |
|
0.0000 |
0.0000 |
1.6170 |
| C3 |
0.0000 |
1.4235 |
0.0609 |
|
-0.2351 |
1.4039 |
0.0609 |
| C4 |
1.2328 |
-0.7118 |
0.0609 |
|
1.3334 |
-0.4983 |
0.0609 |
| C5 |
-1.2328 |
-0.7118 |
0.0609 |
|
-1.0983 |
-0.9056 |
0.0609 |
| N6 |
0.0000 |
2.5544 |
-0.2766 |
|
-0.4219 |
2.5193 |
-0.2766 |
| N7 |
2.2122 |
-1.2772 |
-0.2766 |
|
2.3928 |
-0.8943 |
-0.2766 |
| N8 |
-2.2122 |
-1.2772 |
-0.2766 |
|
-1.9708 |
-1.6251 |
-0.2766 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
C3 |
C4 |
C5 |
N6 |
N7 |
N8 |
| C1 |
|
1.1011 |
1.4945 |
1.4945 |
1.4945 |
2.6745 |
2.6745 |
2.6745 |
| H2 |
1.1011 |
| 2.1090 |
2.1090 |
2.1090 |
3.1798 |
3.1798 |
3.1798 |
| C3 |
1.4945 |
2.1090 |
| 2.4656 |
2.4656 |
1.1802 |
3.5074 |
3.5074 |
| C4 |
1.4945 |
2.1090 |
2.4656 |
| 2.4656 |
3.5074 |
1.1802 |
3.5074 |
| C5 |
1.4945 |
2.1090 |
2.4656 |
2.4656 |
| 3.5074 |
3.5074 |
1.1802 |
| N6 |
2.6745 |
3.1798 |
1.1802 |
3.5074 |
3.5074 |
| 4.4244 |
4.4244 |
| N7 |
2.6745 |
3.1798 |
3.5074 |
1.1802 |
3.5074 |
4.4244 |
| 4.4244 |
| N8 |
2.6745 |
3.1798 |
3.5074 |
3.5074 |
1.1802 |
4.4244 |
4.4244 |
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Maximum atom distance is 4.4244Å
between atoms N6 and N7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
N6 |
178.887 |
|
C1 |
C4 |
N7 |
178.887 |
|
C1 |
C5 |
N8 |
178.887 |
|
C3 |
C1 |
C4 |
111.158 |
|
C3 |
C1 |
C5 |
111.158 |
|
C4 |
C1 |
C5 |
111.158 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H2 |
C1 |
C3 |
107.726 |
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H2 |
C1 |
C4 |
107.726 |
|
H2 |
C1 |
C5 |
107.726 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.