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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
wB97X-D/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 |
0.8448 |
|
0.8448 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.2195 |
0.0264 |
|
0.0264 |
0.0000 |
1.2195 |
| C3 |
0.0000 |
-1.2195 |
0.0264 |
|
0.0264 |
0.0000 |
-1.2195 |
| H4 |
0.8848 |
0.0000 |
1.4899 |
|
1.4899 |
0.8848 |
0.0000 |
| H5 |
-0.8848 |
0.0000 |
1.4899 |
|
1.4899 |
-0.8848 |
0.0000 |
| N6 |
0.0000 |
2.1910 |
-0.5975 |
|
-0.5975 |
0.0000 |
2.1910 |
| N7 |
0.0000 |
-2.1910 |
-0.5975 |
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-0.5975 |
0.0000 |
-2.1910 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
H4 |
H5 |
N6 |
N7 |
| C1 |
|
1.4686 |
1.4686 |
1.0950 |
1.0950 |
2.6231 |
2.6231 |
| C2 |
1.4686 |
| 2.4389 |
2.1004 |
2.1004 |
1.1546 |
3.4671 |
| C3 |
1.4686 |
2.4389 |
| 2.1004 |
2.1004 |
3.4671 |
1.1546 |
| H4 |
1.0950 |
2.1004 |
2.1004 |
| 1.7695 |
3.1529 |
3.1529 |
| H5 |
1.0950 |
2.1004 |
2.1004 |
1.7695 |
| 3.1529 |
3.1529 |
| N6 |
2.6231 |
1.1546 |
3.4671 |
3.1529 |
3.1529 |
| 4.3821 |
| N7 |
2.6231 |
3.4671 |
1.1546 |
3.1529 |
3.1529 |
4.3821 |
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Maximum atom distance is 4.3821Å
between atoms N6 and N7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N6 |
178.838 |
|
C1 |
C3 |
N7 |
178.838 |
|
C2 |
C1 |
C3 |
112.266 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H4 |
109.167 |
|
C2 |
C1 |
H5 |
109.167 |
|
C3 |
C1 |
H4 |
109.167 |
|
C3 |
C1 |
H5 |
109.167 |
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H4 |
C1 |
H5 |
107.804 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.