|
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
HF/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 |
0.8398 |
|
0.0000 |
0.0000 |
0.8398 |
| C2 |
0.0000 |
1.2217 |
0.0195 |
|
0.3035 |
-1.1834 |
0.0195 |
| C3 |
0.0000 |
-1.2217 |
0.0195 |
|
-0.3035 |
1.1834 |
0.0195 |
| H4 |
0.8764 |
0.0000 |
1.4760 |
|
-0.8489 |
-0.2177 |
1.4760 |
| H5 |
-0.8764 |
0.0000 |
1.4760 |
|
0.8489 |
0.2177 |
1.4760 |
| N6 |
0.0000 |
2.1784 |
-0.5875 |
|
0.5412 |
-2.1101 |
-0.5875 |
| N7 |
0.0000 |
-2.1784 |
-0.5875 |
|
-0.5412 |
2.1101 |
-0.5875 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
H4 |
H5 |
N6 |
N7 |
| C1 |
|
1.4715 |
1.4715 |
1.0829 |
1.0829 |
2.6043 |
2.6043 |
| C2 |
1.4715 |
| 2.4434 |
2.0933 |
2.0933 |
1.1330 |
3.4538 |
| C3 |
1.4715 |
2.4434 |
| 2.0933 |
2.0933 |
3.4538 |
1.1330 |
| H4 |
1.0829 |
2.0933 |
2.0933 |
| 1.7527 |
3.1259 |
3.1259 |
| H5 |
1.0829 |
2.0933 |
2.0933 |
1.7527 |
| 3.1259 |
3.1259 |
| N6 |
2.6043 |
1.1330 |
3.4538 |
3.1259 |
3.1259 |
| 4.3567 |
| N7 |
2.6043 |
3.4538 |
1.1330 |
3.1259 |
3.1259 |
4.3567 |
|
Maximum atom distance is 4.3567Å
between atoms N6 and N7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N6 |
178.520 |
|
C1 |
C3 |
N7 |
178.520 |
|
C2 |
C1 |
C3 |
112.245 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H4 |
109.116 |
|
C2 |
C1 |
H5 |
109.116 |
|
C3 |
C1 |
H4 |
109.116 |
|
C3 |
C1 |
H5 |
109.116 |
|
H4 |
C1 |
H5 |
108.042 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.