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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
B3PW91/cc-pVDZ
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.5020 |
|
0.0000 |
0.0000 |
0.5020 |
| H2 |
0.0000 |
0.0000 |
1.6092 |
|
0.0000 |
0.0000 |
1.6092 |
| C3 |
0.0000 |
1.4052 |
0.0580 |
|
-0.3096 |
1.3707 |
0.0580 |
| C4 |
1.2169 |
-0.7026 |
0.0580 |
|
1.3418 |
-0.4172 |
0.0580 |
| C5 |
-1.2169 |
-0.7026 |
0.0580 |
|
-1.0322 |
-0.9535 |
0.0580 |
| N6 |
0.0000 |
2.5172 |
-0.2698 |
|
-0.5546 |
2.4553 |
-0.2698 |
| N7 |
2.1800 |
-1.2586 |
-0.2698 |
|
2.4037 |
-0.7473 |
-0.2698 |
| N8 |
-2.1800 |
-1.2586 |
-0.2698 |
|
-1.8491 |
-1.7080 |
-0.2698 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
C3 |
C4 |
C5 |
N6 |
N7 |
N8 |
| C1 |
|
1.1071 |
1.4737 |
1.4737 |
1.4737 |
2.6329 |
2.6329 |
2.6329 |
| H2 |
1.1071 |
| 2.0930 |
2.0930 |
2.0930 |
3.1411 |
3.1411 |
3.1411 |
| C3 |
1.4737 |
2.0930 |
| 2.4339 |
2.4339 |
1.1593 |
3.4577 |
3.4577 |
| C4 |
1.4737 |
2.0930 |
2.4339 |
| 2.4339 |
3.4577 |
1.1593 |
3.4577 |
| C5 |
1.4737 |
2.0930 |
2.4339 |
2.4339 |
| 3.4577 |
3.4577 |
1.1593 |
| N6 |
2.6329 |
3.1411 |
1.1593 |
3.4577 |
3.4577 |
| 4.3599 |
4.3599 |
| N7 |
2.6329 |
3.1411 |
3.4577 |
1.1593 |
3.4577 |
4.3599 |
| 4.3599 |
| N8 |
2.6329 |
3.1411 |
3.4577 |
3.4577 |
1.1593 |
4.3599 |
4.3599 |
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Maximum atom distance is 4.3599Å
between atoms N7 and N8.
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 |
111.335 |
|
C3 |
C1 |
C5 |
111.335 |
|
C4 |
C1 |
C5 |
111.335 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H2 |
C1 |
C3 |
107.537 |
|
H2 |
C1 |
C4 |
107.537 |
|
H2 |
C1 |
C5 |
107.537 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.