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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
mPW1PW91/6-31G
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.5027 |
|
0.0000 |
0.0000 |
0.5027 |
| H2 |
0.0000 |
0.0000 |
1.6046 |
|
0.0000 |
0.0000 |
1.6046 |
| C3 |
0.0000 |
1.4038 |
0.0602 |
|
-0.3625 |
1.3562 |
0.0602 |
| C4 |
1.2157 |
-0.7019 |
0.0602 |
|
1.3557 |
-0.3641 |
0.0602 |
| C5 |
-1.2157 |
-0.7019 |
0.0602 |
|
-0.9932 |
-0.9920 |
0.0602 |
| N6 |
0.0000 |
2.5222 |
-0.2716 |
|
-0.6513 |
2.4367 |
-0.2716 |
| N7 |
2.1843 |
-1.2611 |
-0.2716 |
|
2.4359 |
-0.6543 |
-0.2716 |
| N8 |
-2.1843 |
-1.2611 |
-0.2716 |
|
-1.7845 |
-1.7824 |
-0.2716 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
C3 |
C4 |
C5 |
N6 |
N7 |
N8 |
| C1 |
|
1.1019 |
1.4719 |
1.4719 |
1.4719 |
2.6384 |
2.6384 |
2.6384 |
| H2 |
1.1019 |
| 2.0870 |
2.0870 |
2.0870 |
3.1435 |
3.1435 |
3.1435 |
| C3 |
1.4719 |
2.0870 |
| 2.4314 |
2.4314 |
1.1666 |
3.4617 |
3.4617 |
| C4 |
1.4719 |
2.0870 |
2.4314 |
| 2.4315 |
3.4617 |
1.1666 |
3.4617 |
| C5 |
1.4719 |
2.0870 |
2.4314 |
2.4315 |
| 3.4617 |
3.4617 |
1.1666 |
| N6 |
2.6384 |
3.1435 |
1.1666 |
3.4617 |
3.4617 |
| 4.3686 |
4.3686 |
| N7 |
2.6384 |
3.1435 |
3.4617 |
1.1666 |
3.4617 |
4.3686 |
| 4.3686 |
| N8 |
2.6384 |
3.1435 |
3.4617 |
3.4617 |
1.1666 |
4.3686 |
4.3686 |
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Maximum atom distance is 4.3686Å
between atoms N6 and N7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
N6 |
179.032 |
|
C1 |
C4 |
N7 |
179.032 |
|
C1 |
C5 |
N8 |
179.032 |
|
C3 |
C1 |
C4 |
111.374 |
|
C3 |
C1 |
C5 |
111.374 |
|
C4 |
C1 |
C5 |
111.374 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H2 |
C1 |
C3 |
107.494 |
|
H2 |
C1 |
C4 |
107.494 |
|
H2 |
C1 |
C5 |
107.494 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.