|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for C3H2N2 (Malononitrile)
1A1 C2V
1910171554
InChI=1S/C3H2N2/c4-2-1-3-5/h1H2 INChIKey=CUONGYYJJVDODC-UHFFFAOYSA-N
mPW1PW91/6-31G
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.8327 |
|
0.8327 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.2202 |
0.0282 |
|
0.0282 |
0.0000 |
1.2202 |
| C3 |
0.0000 |
-1.2202 |
0.0282 |
|
0.0282 |
0.0000 |
-1.2202 |
| H4 |
0.8793 |
0.0000 |
1.4879 |
|
1.4879 |
0.8793 |
0.0000 |
| H5 |
-0.8793 |
0.0000 |
1.4879 |
|
1.4879 |
-0.8793 |
0.0000 |
| N6 |
0.0000 |
2.2084 |
-0.5936 |
|
-0.5936 |
0.0000 |
2.2084 |
| N7 |
0.0000 |
-2.2084 |
-0.5936 |
|
-0.5936 |
0.0000 |
-2.2084 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
H4 |
H5 |
N6 |
N7 |
| C1 |
|
1.4615 |
1.4615 |
1.0966 |
1.0966 |
2.6289 |
2.6289 |
| C2 |
1.4615 |
| 2.4404 |
2.0959 |
2.0959 |
1.1675 |
3.4845 |
| C3 |
1.4615 |
2.4404 |
| 2.0959 |
2.0959 |
3.4845 |
1.1675 |
| H4 |
1.0966 |
2.0959 |
2.0959 |
| 1.7587 |
3.1595 |
3.1595 |
| H5 |
1.0966 |
2.0959 |
2.0959 |
1.7587 |
| 3.1595 |
3.1595 |
| N6 |
2.6289 |
1.1675 |
3.4845 |
3.1595 |
3.1595 |
| 4.4167 |
| N7 |
2.6289 |
3.4845 |
1.1675 |
3.1595 |
3.1595 |
4.4167 |
|
Maximum atom distance is 4.4167Å
between atoms N6 and N7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N6 |
178.781 |
|
C1 |
C3 |
N7 |
178.781 |
|
C2 |
C1 |
C3 |
113.206 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H4 |
109.202 |
|
C2 |
C1 |
H5 |
109.202 |
|
C3 |
C1 |
H4 |
109.202 |
|
C3 |
C1 |
H5 |
109.202 |
|
H4 |
C1 |
H5 |
106.616 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.