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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
MP2/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 |
0.5456 |
|
0.0000 |
0.0000 |
0.5456 |
| H2 |
0.0000 |
0.0000 |
1.6505 |
|
0.0000 |
0.0000 |
1.6505 |
| C3 |
0.0000 |
1.4155 |
0.0714 |
|
-0.3071 |
1.3818 |
0.0714 |
| C4 |
1.2259 |
-0.7078 |
0.0714 |
|
1.3502 |
-0.4250 |
0.0714 |
| C5 |
-1.2259 |
-0.7078 |
0.0714 |
|
-1.0432 |
-0.9568 |
0.0714 |
| N6 |
0.0000 |
2.5587 |
-0.2957 |
|
-0.5551 |
2.4978 |
-0.2957 |
| N7 |
2.2159 |
-1.2793 |
-0.2957 |
|
2.4406 |
-0.7682 |
-0.2957 |
| N8 |
-2.2159 |
-1.2793 |
-0.2957 |
|
-1.8856 |
-1.7296 |
-0.2957 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
C3 |
C4 |
C5 |
N6 |
N7 |
N8 |
| C1 |
|
1.1049 |
1.4928 |
1.4928 |
1.4928 |
2.6934 |
2.6934 |
2.6934 |
| H2 |
1.1049 |
| 2.1207 |
2.1207 |
2.1207 |
3.2147 |
3.2147 |
3.2147 |
| C3 |
1.4928 |
2.1207 |
| 2.4518 |
2.4518 |
1.2006 |
3.5081 |
3.5081 |
| C4 |
1.4928 |
2.1207 |
2.4518 |
| 2.4518 |
3.5082 |
1.2006 |
3.5081 |
| C5 |
1.4928 |
2.1207 |
2.4518 |
2.4518 |
| 3.5082 |
3.5081 |
1.2006 |
| N6 |
2.6934 |
3.2147 |
1.2006 |
3.5082 |
3.5082 |
| 4.4318 |
4.4318 |
| N7 |
2.6934 |
3.2147 |
3.5081 |
1.2006 |
3.5081 |
4.4318 |
| 4.4318 |
| N8 |
2.6934 |
3.2147 |
3.5081 |
3.5081 |
1.2006 |
4.4318 |
4.4318 |
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Maximum atom distance is 4.4318Å
between atoms N6 and N7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
N6 |
179.280 |
|
C1 |
C4 |
N7 |
179.280 |
|
C1 |
C5 |
N8 |
179.280 |
|
C3 |
C1 |
C4 |
110.405 |
|
C3 |
C1 |
C5 |
110.405 |
|
C4 |
C1 |
C5 |
110.405 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H2 |
C1 |
C3 |
108.521 |
|
H2 |
C1 |
C4 |
108.521 |
|
H2 |
C1 |
C5 |
108.521 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.