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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
MP3/6-31G*
Point group is C3v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.0000 |
0.5130 |
|
0.0000 |
0.0000 |
0.5130 |
H2 |
0.0000 |
0.0000 |
1.6114 |
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0.0000 |
0.0000 |
1.6114 |
C3 |
0.0000 |
1.4084 |
0.0592 |
|
0.0000 |
1.4084 |
0.0592 |
C4 |
1.2198 |
-0.7042 |
0.0592 |
|
1.2198 |
-0.7042 |
0.0592 |
C5 |
-1.2198 |
-0.7042 |
0.0592 |
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-1.2198 |
-0.7042 |
0.0592 |
N6 |
0.0000 |
2.5164 |
-0.2740 |
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0.0000 |
2.5164 |
-0.2740 |
N7 |
2.1792 |
-1.2582 |
-0.2740 |
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2.1792 |
-1.2582 |
-0.2740 |
N8 |
-2.1792 |
-1.2582 |
-0.2740 |
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-2.1792 |
-1.2582 |
-0.2740 |
Atom - Atom Distances (Å)
|
C1 |
H2 |
C3 |
C4 |
C5 |
N6 |
N7 |
N8 |
C1 |
|
1.0983 |
1.4798 |
1.4798 |
1.4798 |
2.6366 |
2.6366 |
2.6366 |
H2 |
1.0983 |
| 2.0960 |
2.0960 |
2.0960 |
3.1443 |
3.1443 |
3.1443 |
C3 |
1.4798 |
2.0960 |
| 2.4395 |
2.4395 |
1.1569 |
3.4599 |
3.4599 |
C4 |
1.4798 |
2.0960 |
2.4395 |
| 2.4395 |
3.4599 |
1.1569 |
3.4599 |
C5 |
1.4798 |
2.0960 |
2.4395 |
2.4395 |
| 3.4599 |
3.4599 |
1.1569 |
N6 |
2.6366 |
3.1443 |
1.1569 |
3.4599 |
3.4599 |
| 4.3585 |
4.3585 |
N7 |
2.6366 |
3.1443 |
3.4599 |
1.1569 |
3.4599 |
4.3585 |
| 4.3585 |
N8 |
2.6366 |
3.1443 |
3.4599 |
3.4599 |
1.1569 |
4.3585 |
4.3585 |
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Maximum atom distance is 4.3585Å
between atoms N7 and N8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C3 |
N6 |
178.878 |
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C1 |
C4 |
N7 |
178.878 |
C1 |
C5 |
N8 |
178.878 |
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C3 |
C1 |
C4 |
111.033 |
C3 |
C1 |
C5 |
111.033 |
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C4 |
C1 |
C5 |
111.033 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
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atom1 |
atom2 |
atom3 |
angle |
H2 |
C1 |
C3 |
107.861 |
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H2 |
C1 |
C4 |
107.861 |
H2 |
C1 |
C5 |
107.861 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.