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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for C3H2N2 (Malononitrile)
1A1 C2V
1910171554
InChI=1S/C3H2N2/c4-2-1-3-5/h1H2 INChIKey=CUONGYYJJVDODC-UHFFFAOYSA-N
HF/CEP-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 |
0.8583 |
|
0.0000 |
0.8583 |
0.0000 |
| C2 |
0.0000 |
1.2316 |
0.0219 |
|
1.2316 |
0.0219 |
0.0000 |
| C3 |
0.0000 |
-1.2316 |
0.0219 |
|
-1.2316 |
0.0219 |
0.0000 |
| H4 |
0.8835 |
0.0000 |
1.4885 |
|
0.0000 |
1.4885 |
0.8835 |
| H5 |
-0.8835 |
0.0000 |
1.4885 |
|
0.0000 |
1.4885 |
-0.8835 |
| N6 |
0.0000 |
2.1987 |
-0.5992 |
|
2.1987 |
-0.5992 |
0.0000 |
| N7 |
0.0000 |
-2.1987 |
-0.5992 |
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-2.1987 |
-0.5992 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
H4 |
H5 |
N6 |
N7 |
| C1 |
|
1.4888 |
1.4888 |
1.0853 |
1.0853 |
2.6379 |
2.6379 |
| C2 |
1.4888 |
| 2.4633 |
2.1092 |
2.1092 |
1.1493 |
3.4861 |
| C3 |
1.4888 |
2.4633 |
| 2.1092 |
2.1092 |
3.4861 |
1.1493 |
| H4 |
1.0853 |
2.1092 |
2.1092 |
| 1.7670 |
3.1581 |
3.1581 |
| H5 |
1.0853 |
2.1092 |
2.1092 |
1.7670 |
| 3.1581 |
3.1581 |
| N6 |
2.6379 |
1.1493 |
3.4861 |
3.1581 |
3.1581 |
| 4.3973 |
| N7 |
2.6379 |
3.4861 |
1.1493 |
3.1581 |
3.1581 |
4.3973 |
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Maximum atom distance is 4.3973Å
between atoms N6 and N7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N6 |
178.535 |
|
C1 |
C3 |
N7 |
178.535 |
|
C2 |
C1 |
C3 |
111.642 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H4 |
109.042 |
|
C2 |
C1 |
H5 |
109.042 |
|
C3 |
C1 |
H4 |
109.042 |
|
C3 |
C1 |
H5 |
109.042 |
|
H4 |
C1 |
H5 |
108.992 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.