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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/6-311+G(3df,2p)
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.4954 |
|
0.0000 |
-0.0000 |
0.4954 |
| H2 |
0.0000 |
0.0000 |
1.5924 |
|
0.0000 |
-0.0000 |
1.5924 |
| C3 |
0.0000 |
1.4050 |
0.0534 |
|
1.4050 |
-0.0000 |
0.0534 |
| C4 |
1.2168 |
-0.7025 |
0.0534 |
|
-0.7025 |
1.2168 |
0.0534 |
| C5 |
-1.2168 |
-0.7025 |
0.0534 |
|
-0.7025 |
-1.2168 |
0.0534 |
| N6 |
0.0000 |
2.5074 |
-0.2632 |
|
2.5074 |
0.0000 |
-0.2632 |
| N7 |
2.1715 |
-1.2537 |
-0.2632 |
|
-1.2537 |
2.1715 |
-0.2632 |
| N8 |
-2.1715 |
-1.2537 |
-0.2632 |
|
-1.2537 |
-2.1715 |
-0.2632 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
C3 |
C4 |
C5 |
N6 |
N7 |
N8 |
| C1 |
|
1.0971 |
1.4729 |
1.4729 |
1.4729 |
2.6197 |
2.6197 |
2.6197 |
| H2 |
1.0971 |
| 2.0839 |
2.0839 |
2.0839 |
3.1194 |
3.1194 |
3.1194 |
| C3 |
1.4729 |
2.0839 |
| 2.4336 |
2.4336 |
1.1470 |
3.4474 |
3.4474 |
| C4 |
1.4729 |
2.0839 |
2.4336 |
| 2.4336 |
3.4474 |
1.1470 |
3.4474 |
| C5 |
1.4729 |
2.0839 |
2.4336 |
2.4336 |
| 3.4474 |
3.4474 |
1.1470 |
| N6 |
2.6197 |
3.1194 |
1.1470 |
3.4474 |
3.4474 |
| 4.3430 |
4.3430 |
| N7 |
2.6197 |
3.1194 |
3.4474 |
1.1470 |
3.4474 |
4.3430 |
| 4.3430 |
| N8 |
2.6197 |
3.1194 |
3.4474 |
3.4474 |
1.1470 |
4.3430 |
4.3430 |
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Maximum atom distance is 4.3430Å
between atoms N7 and N8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
N6 |
178.565 |
|
C1 |
C4 |
N7 |
178.564 |
|
C1 |
C5 |
N8 |
178.564 |
|
C3 |
C1 |
C4 |
111.406 |
|
C3 |
C1 |
C5 |
111.406 |
|
C4 |
C1 |
C5 |
111.406 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H2 |
C1 |
C3 |
107.459 |
|
H2 |
C1 |
C4 |
107.459 |
|
H2 |
C1 |
C5 |
107.459 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.