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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 H2CNCN (cyanamide, methylene)
1A'
1910171554
InChI=1S/C2H2N2/c1-4-2-3/h1H2 INChIKey=
CCD/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0835 |
-1.5383 |
0.0000 |
|
-1.5042 |
0.3330 |
0.0000 |
| N2 |
-0.6388 |
-0.4879 |
0.0000 |
|
-0.5855 |
-0.5508 |
0.0000 |
| C3 |
0.0000 |
0.7094 |
0.0000 |
|
0.6999 |
-0.1156 |
0.0000 |
| N4 |
0.4598 |
1.7732 |
0.0000 |
|
1.8245 |
0.1647 |
0.0000 |
| H5 |
-0.4206 |
-2.4993 |
0.0000 |
|
-2.5345 |
-0.0077 |
0.0000 |
| H6 |
1.1729 |
-1.5240 |
0.0000 |
|
-1.3125 |
1.4055 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
C3 |
N4 |
H5 |
H6 |
| C1 |
|
1.2748 |
2.2493 |
3.3329 |
1.0852 |
1.0895 |
| N2 |
1.2748 |
|
1.3571 |
2.5139 |
2.0232 |
2.0870 |
| C3 |
2.2493 |
1.3571 |
|
1.1590 |
3.2362 |
2.5226 |
| N4 |
3.3329 |
2.5139 |
1.1590 |
| 4.3623 |
3.3734 |
| H5 |
1.0852 |
2.0232 |
3.2362 |
4.3623 |
| 1.8683 |
| H6 |
1.0895 |
2.0870 |
2.5226 |
3.3734 |
1.8683 |
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Maximum atom distance is 4.3623Å
between atoms N4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
C3 |
117.405 |
|
N2 |
C3 |
N4 |
175.292 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
C1 |
H5 |
117.808 |
|
N2 |
C1 |
H6 |
123.758 |
|
H5 |
C1 |
H6 |
118.434 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.