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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
HSEh1PBE/3-21G*
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.5351 |
|
0.0000 |
0.0000 |
0.5351 |
| H2 |
0.0000 |
0.0000 |
1.6388 |
|
0.0000 |
0.0000 |
1.6388 |
| C3 |
0.0000 |
1.3905 |
0.0697 |
|
1.3878 |
-0.0864 |
0.0697 |
| C4 |
1.2042 |
-0.6953 |
0.0697 |
|
-0.6191 |
1.2451 |
0.0697 |
| C5 |
-1.2042 |
-0.6953 |
0.0697 |
|
-0.7687 |
-1.1587 |
0.0697 |
| N6 |
0.0000 |
2.4940 |
-0.2907 |
|
2.4892 |
-0.1550 |
-0.2907 |
| N7 |
2.1599 |
-1.2470 |
-0.2907 |
|
-1.1104 |
2.2332 |
-0.2907 |
| N8 |
-2.1599 |
-1.2470 |
-0.2907 |
|
-1.3788 |
-2.0782 |
-0.2907 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
C3 |
C4 |
C5 |
N6 |
N7 |
N8 |
| C1 |
|
1.1036 |
1.4663 |
1.4663 |
1.4663 |
2.6272 |
2.6272 |
2.6272 |
| H2 |
1.1036 |
| 2.0965 |
2.0965 |
2.0965 |
3.1533 |
3.1533 |
3.1533 |
| C3 |
1.4663 |
2.0965 |
| 2.4085 |
2.4085 |
1.1609 |
3.4281 |
3.4281 |
| C4 |
1.4663 |
2.0965 |
2.4085 |
| 2.4085 |
3.4281 |
1.1609 |
3.4281 |
| C5 |
1.4663 |
2.0965 |
2.4085 |
2.4085 |
| 3.4281 |
3.4281 |
1.1609 |
| N6 |
2.6272 |
3.1533 |
1.1609 |
3.4281 |
3.4281 |
| 4.3198 |
4.3198 |
| N7 |
2.6272 |
3.1533 |
3.4281 |
1.1609 |
3.4281 |
4.3198 |
| 4.3198 |
| N8 |
2.6272 |
3.1533 |
3.4281 |
3.4281 |
1.1609 |
4.3198 |
4.3198 |
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Maximum atom distance is 4.3198Å
between atoms N7 and N8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
N6 |
179.583 |
|
C1 |
C4 |
N7 |
179.583 |
|
C1 |
C5 |
N8 |
179.583 |
|
C3 |
C1 |
C4 |
110.419 |
|
C3 |
C1 |
C5 |
110.419 |
|
C4 |
C1 |
C5 |
110.419 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H2 |
C1 |
C3 |
108.506 |
|
H2 |
C1 |
C4 |
108.506 |
|
H2 |
C1 |
C5 |
108.506 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.