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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
M06-2X/6-311G*
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.5113 |
|
0.0000 |
-0.0000 |
0.5113 |
| H2 |
0.0000 |
0.0000 |
1.6076 |
|
0.0000 |
-0.0000 |
1.6076 |
| C3 |
0.0000 |
1.4013 |
0.0587 |
|
0.0000 |
1.4013 |
0.0587 |
| C4 |
1.2136 |
-0.7007 |
0.0587 |
|
1.2136 |
-0.7007 |
0.0587 |
| C5 |
-1.2136 |
-0.7007 |
0.0587 |
|
-1.2136 |
-0.7007 |
0.0587 |
| N6 |
0.0000 |
2.4977 |
-0.2730 |
|
0.0000 |
2.4977 |
-0.2730 |
| N7 |
2.1631 |
-1.2488 |
-0.2730 |
|
2.1631 |
-1.2488 |
-0.2730 |
| N8 |
-2.1631 |
-1.2488 |
-0.2730 |
|
-2.1631 |
-1.2488 |
-0.2730 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
C3 |
C4 |
C5 |
N6 |
N7 |
N8 |
| C1 |
|
1.0963 |
1.4726 |
1.4726 |
1.4726 |
2.6179 |
2.6179 |
2.6179 |
| H2 |
1.0963 |
| 2.0887 |
2.0887 |
2.0887 |
3.1265 |
3.1265 |
3.1265 |
| C3 |
1.4726 |
2.0887 |
| 2.4272 |
2.4272 |
1.1454 |
3.4369 |
3.4369 |
| C4 |
1.4726 |
2.0887 |
2.4272 |
| 2.4272 |
3.4369 |
1.1454 |
3.4369 |
| C5 |
1.4726 |
2.0887 |
2.4272 |
2.4272 |
| 3.4369 |
3.4369 |
1.1454 |
| N6 |
2.6179 |
3.1265 |
1.1454 |
3.4369 |
3.4369 |
| 4.3261 |
4.3261 |
| N7 |
2.6179 |
3.1265 |
3.4369 |
1.1454 |
3.4369 |
4.3261 |
| 4.3261 |
| N8 |
2.6179 |
3.1265 |
3.4369 |
3.4369 |
1.1454 |
4.3261 |
4.3261 |
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Maximum atom distance is 4.3261Å
between atoms N7 and N8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
N6 |
178.933 |
|
C1 |
C4 |
N7 |
178.933 |
|
C1 |
C5 |
N8 |
178.933 |
|
C3 |
C1 |
C4 |
110.997 |
|
C3 |
C1 |
C5 |
110.997 |
|
C4 |
C1 |
C5 |
110.997 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H2 |
C1 |
C3 |
107.898 |
|
H2 |
C1 |
C4 |
107.898 |
|
H2 |
C1 |
C5 |
107.898 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.