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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
wB97X-D/CEP-121G
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.5168 |
|
0.0000 |
0.0000 |
0.5168 |
| H2 |
0.0000 |
0.0000 |
1.6153 |
|
0.0000 |
0.0000 |
1.6153 |
| C3 |
0.0000 |
1.4179 |
0.0606 |
|
1.1680 |
0.8039 |
0.0606 |
| C4 |
1.2280 |
-0.7090 |
0.0606 |
|
-1.2802 |
0.6096 |
0.0606 |
| C5 |
-1.2280 |
-0.7090 |
0.0606 |
|
0.1122 |
-1.4135 |
0.0606 |
| N6 |
0.0000 |
2.5421 |
-0.2766 |
|
2.0940 |
1.4412 |
-0.2766 |
| N7 |
2.2015 |
-1.2710 |
-0.2766 |
|
-2.2952 |
1.0929 |
-0.2766 |
| N8 |
-2.2015 |
-1.2710 |
-0.2766 |
|
0.2011 |
-2.5341 |
-0.2766 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
C3 |
C4 |
C5 |
N6 |
N7 |
N8 |
| C1 |
|
1.0985 |
1.4895 |
1.4895 |
1.4895 |
2.6630 |
2.6630 |
2.6630 |
| H2 |
1.0985 |
| 2.1042 |
2.1042 |
2.1042 |
3.1688 |
3.1688 |
3.1688 |
| C3 |
1.4895 |
2.1042 |
| 2.4559 |
2.4559 |
1.1736 |
3.4916 |
3.4916 |
| C4 |
1.4895 |
2.1042 |
2.4559 |
| 2.4559 |
3.4916 |
1.1736 |
3.4916 |
| C5 |
1.4895 |
2.1042 |
2.4559 |
2.4559 |
| 3.4916 |
3.4916 |
1.1736 |
| N6 |
2.6630 |
3.1688 |
1.1736 |
3.4916 |
3.4916 |
| 4.4030 |
4.4030 |
| N7 |
2.6630 |
3.1688 |
3.4916 |
1.1736 |
3.4916 |
4.4030 |
| 4.4030 |
| N8 |
2.6630 |
3.1688 |
3.4916 |
3.4916 |
1.1736 |
4.4030 |
4.4030 |
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Maximum atom distance is 4.4030Å
between atoms N7 and N8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
N6 |
178.864 |
|
C1 |
C4 |
N7 |
178.864 |
|
C1 |
C5 |
N8 |
178.864 |
|
C3 |
C1 |
C4 |
111.059 |
|
C3 |
C1 |
C5 |
111.059 |
|
C4 |
C1 |
C5 |
111.059 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H2 |
C1 |
C3 |
107.833 |
|
H2 |
C1 |
C4 |
107.833 |
|
H2 |
C1 |
C5 |
107.833 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.