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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
B3LYPultrafine/6-31G*
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.5084 |
|
0.0000 |
-0.0000 |
0.5084 |
| H2 |
0.0000 |
0.0000 |
1.6097 |
|
0.0000 |
-0.0000 |
1.6097 |
| C3 |
0.0000 |
1.4088 |
0.0594 |
|
1.4088 |
-0.0000 |
0.0594 |
| C4 |
1.2200 |
-0.7044 |
0.0594 |
|
-0.7044 |
1.2200 |
0.0594 |
| C5 |
-1.2200 |
-0.7044 |
0.0594 |
|
-0.7044 |
-1.2200 |
0.0594 |
| N6 |
0.0000 |
2.5185 |
-0.2728 |
|
2.5185 |
0.0000 |
-0.2728 |
| N7 |
2.1811 |
-1.2593 |
-0.2728 |
|
-1.2593 |
2.1811 |
-0.2728 |
| N8 |
-2.1811 |
-1.2593 |
-0.2728 |
|
-1.2593 |
-2.1811 |
-0.2728 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
C3 |
C4 |
C5 |
N6 |
N7 |
N8 |
| C1 |
|
1.1013 |
1.4786 |
1.4786 |
1.4786 |
2.6369 |
2.6369 |
2.6369 |
| H2 |
1.1013 |
| 2.0948 |
2.0948 |
2.0948 |
3.1443 |
3.1443 |
3.1443 |
| C3 |
1.4786 |
2.0948 |
| 2.4400 |
2.4400 |
1.1584 |
3.4621 |
3.4621 |
| C4 |
1.4786 |
2.0948 |
2.4400 |
| 2.4400 |
3.4621 |
1.1584 |
3.4621 |
| C5 |
1.4786 |
2.0948 |
2.4400 |
2.4400 |
| 3.4621 |
3.4621 |
1.1584 |
| N6 |
2.6369 |
3.1443 |
1.1584 |
3.4621 |
3.4621 |
| 4.3623 |
4.3623 |
| N7 |
2.6369 |
3.1443 |
3.4621 |
1.1584 |
3.4621 |
4.3623 |
| 4.3623 |
| N8 |
2.6369 |
3.1443 |
3.4621 |
3.4621 |
1.1584 |
4.3623 |
4.3623 |
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Maximum atom distance is 4.3623Å
between atoms N7 and N8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
N6 |
178.982 |
|
C1 |
C4 |
N7 |
178.982 |
|
C1 |
C5 |
N8 |
178.982 |
|
C3 |
C1 |
C4 |
111.202 |
|
C3 |
C1 |
C5 |
111.202 |
|
C4 |
C1 |
C5 |
111.202 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H2 |
C1 |
C3 |
107.679 |
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H2 |
C1 |
C4 |
107.679 |
|
H2 |
C1 |
C5 |
107.679 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.