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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
mPW1PW91/6-31+G**
Point group is C3v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.0000 |
0.4986 |
|
0.0000 |
0.0000 |
0.4986 |
H2 |
0.0000 |
0.0000 |
1.5986 |
|
0.0000 |
0.0000 |
1.5986 |
C3 |
0.0000 |
1.4039 |
0.0550 |
|
1.4039 |
0.0000 |
0.0550 |
C4 |
1.2158 |
-0.7019 |
0.0550 |
|
-0.7019 |
1.2158 |
0.0550 |
C5 |
-1.2158 |
-0.7019 |
0.0550 |
|
-0.7019 |
-1.2158 |
0.0550 |
N6 |
0.0000 |
2.5144 |
-0.2657 |
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2.5144 |
-0.0000 |
-0.2657 |
N7 |
2.1775 |
-1.2572 |
-0.2657 |
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-1.2572 |
2.1775 |
-0.2657 |
N8 |
-2.1775 |
-1.2572 |
-0.2657 |
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-1.2572 |
-2.1775 |
-0.2657 |
Atom - Atom Distances (Å)
|
C1 |
H2 |
C3 |
C4 |
C5 |
N6 |
N7 |
N8 |
C1 |
|
1.1000 |
1.4723 |
1.4723 |
1.4723 |
2.6280 |
2.6280 |
2.6280 |
H2 |
1.1000 |
| 2.0866 |
2.0866 |
2.0866 |
3.1301 |
3.1301 |
3.1301 |
C3 |
1.4723 |
2.0866 |
| 2.4316 |
2.4316 |
1.1558 |
3.4533 |
3.4533 |
C4 |
1.4723 |
2.0866 |
2.4316 |
| 2.4316 |
3.4533 |
1.1558 |
3.4533 |
C5 |
1.4723 |
2.0866 |
2.4316 |
2.4316 |
| 3.4533 |
3.4533 |
1.1558 |
N6 |
2.6280 |
3.1301 |
1.1558 |
3.4533 |
3.4533 |
| 4.3550 |
4.3550 |
N7 |
2.6280 |
3.1301 |
3.4533 |
1.1558 |
3.4533 |
4.3550 |
| 4.3550 |
N8 |
2.6280 |
3.1301 |
3.4533 |
3.4533 |
1.1558 |
4.3550 |
4.3550 |
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Maximum atom distance is 4.3550Å
between atoms N7 and N8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C3 |
N6 |
178.567 |
|
C1 |
C4 |
N7 |
178.567 |
C1 |
C5 |
N8 |
178.567 |
|
C3 |
C1 |
C4 |
111.333 |
C3 |
C1 |
C5 |
111.333 |
|
C4 |
C1 |
C5 |
111.333 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
H2 |
C1 |
C3 |
107.538 |
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H2 |
C1 |
C4 |
107.538 |
H2 |
C1 |
C5 |
107.538 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.