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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-31G
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.5286 |
|
0.0000 |
0.0000 |
0.5286 |
| H2 |
0.0000 |
0.0000 |
1.6337 |
|
0.0000 |
0.0000 |
1.6337 |
| C3 |
0.0000 |
1.4266 |
0.0647 |
|
-0.2405 |
1.4062 |
0.0647 |
| C4 |
1.2354 |
-0.7133 |
0.0647 |
|
1.3380 |
-0.4948 |
0.0647 |
| C5 |
-1.2354 |
-0.7133 |
0.0647 |
|
-1.0975 |
-0.9113 |
0.0647 |
| N6 |
0.0000 |
2.5612 |
-0.2843 |
|
-0.4318 |
2.5245 |
-0.2843 |
| N7 |
2.2180 |
-1.2806 |
-0.2843 |
|
2.4022 |
-0.8883 |
-0.2843 |
| N8 |
-2.2180 |
-1.2806 |
-0.2843 |
|
-1.9704 |
-1.6362 |
-0.2843 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
C3 |
C4 |
C5 |
N6 |
N7 |
N8 |
| C1 |
|
1.1051 |
1.5001 |
1.5001 |
1.5001 |
2.6871 |
2.6871 |
2.6871 |
| H2 |
1.1051 |
| 2.1206 |
2.1206 |
2.1206 |
3.1997 |
3.1997 |
3.1997 |
| C3 |
1.5001 |
2.1206 |
| 2.4709 |
2.4709 |
1.1871 |
3.5171 |
3.5171 |
| C4 |
1.5001 |
2.1206 |
2.4709 |
| 2.4709 |
3.5171 |
1.1871 |
3.5171 |
| C5 |
1.5001 |
2.1206 |
2.4709 |
2.4709 |
| 3.5171 |
3.5171 |
1.1871 |
| N6 |
2.6871 |
3.1997 |
1.1871 |
3.5171 |
3.5171 |
| 4.4361 |
4.4361 |
| N7 |
2.6871 |
3.1997 |
3.5171 |
1.1871 |
3.5171 |
4.4361 |
| 4.4361 |
| N8 |
2.6871 |
3.1997 |
3.5171 |
3.5171 |
1.1871 |
4.4361 |
4.4361 |
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Maximum atom distance is 4.4361Å
between atoms N6 and N7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
N6 |
179.079 |
|
C1 |
C4 |
N7 |
179.079 |
|
C1 |
C5 |
N8 |
179.079 |
|
C3 |
C1 |
C4 |
110.887 |
|
C3 |
C1 |
C5 |
110.887 |
|
C4 |
C1 |
C5 |
110.887 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H2 |
C1 |
C3 |
108.015 |
|
H2 |
C1 |
C4 |
108.015 |
|
H2 |
C1 |
C5 |
108.015 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.