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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
B2PLYP/cc-pVDZ
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.5107 |
|
0.0000 |
0.0000 |
0.5107 |
| H2 |
0.0000 |
0.0000 |
1.6155 |
|
0.0000 |
0.0000 |
1.6155 |
| C3 |
0.0000 |
1.4090 |
0.0606 |
|
-0.2789 |
1.3811 |
0.0606 |
| C4 |
1.2202 |
-0.7045 |
0.0606 |
|
1.3355 |
-0.4490 |
0.0606 |
| C5 |
-1.2202 |
-0.7045 |
0.0606 |
|
-1.0566 |
-0.9321 |
0.0606 |
| N6 |
0.0000 |
2.5283 |
-0.2748 |
|
-0.5005 |
2.4783 |
-0.2748 |
| N7 |
2.1896 |
-1.2641 |
-0.2748 |
|
2.3965 |
-0.8057 |
-0.2748 |
| N8 |
-2.1896 |
-1.2641 |
-0.2748 |
|
-1.8960 |
-1.6726 |
-0.2748 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
C3 |
C4 |
C5 |
N6 |
N7 |
N8 |
| C1 |
|
1.1047 |
1.4791 |
1.4791 |
1.4791 |
2.6475 |
2.6475 |
2.6475 |
| H2 |
1.1047 |
| 2.0983 |
2.0983 |
2.0983 |
3.1568 |
3.1568 |
3.1568 |
| C3 |
1.4791 |
2.0983 |
| 2.4404 |
2.4404 |
1.1685 |
3.4716 |
3.4716 |
| C4 |
1.4791 |
2.0983 |
2.4404 |
| 2.4404 |
3.4716 |
1.1685 |
3.4716 |
| C5 |
1.4791 |
2.0983 |
2.4404 |
2.4404 |
| 3.4716 |
3.4716 |
1.1685 |
| N6 |
2.6475 |
3.1568 |
1.1685 |
3.4716 |
3.4716 |
| 4.3791 |
4.3791 |
| N7 |
2.6475 |
3.1568 |
3.4716 |
1.1685 |
3.4716 |
4.3791 |
| 4.3791 |
| N8 |
2.6475 |
3.1568 |
3.4716 |
3.4716 |
1.1685 |
4.3791 |
4.3791 |
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Maximum atom distance is 4.3791Å
between atoms N6 and N7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
N6 |
178.960 |
|
C1 |
C4 |
N7 |
178.960 |
|
C1 |
C5 |
N8 |
178.960 |
|
C3 |
C1 |
C4 |
111.166 |
|
C3 |
C1 |
C5 |
111.166 |
|
C4 |
C1 |
C5 |
111.166 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H2 |
C1 |
C3 |
107.718 |
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H2 |
C1 |
C4 |
107.718 |
|
H2 |
C1 |
C5 |
107.718 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.