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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=
CID/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0776 |
-1.5343 |
0.0000 |
|
-1.5323 |
-0.1109 |
0.0000 |
| N2 |
-0.6406 |
-0.4861 |
0.0000 |
|
-0.4039 |
-0.6954 |
0.0000 |
| C3 |
0.0000 |
0.7103 |
0.0000 |
|
0.7050 |
0.0870 |
0.0000 |
| N4 |
0.4686 |
1.7665 |
0.0000 |
|
1.6958 |
0.6815 |
0.0000 |
| H5 |
-0.4256 |
-2.4922 |
0.0000 |
|
-2.4213 |
-0.7278 |
0.0000 |
| H6 |
1.1642 |
-1.5268 |
0.0000 |
|
-1.6580 |
0.9683 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
C3 |
N4 |
H5 |
H6 |
| C1 |
|
1.2707 |
2.2460 |
3.3239 |
1.0821 |
1.0866 |
| N2 |
1.2707 |
|
1.3571 |
2.5109 |
2.0176 |
2.0834 |
| C3 |
2.2460 |
1.3571 |
|
1.1555 |
3.2307 |
2.5219 |
| N4 |
3.3239 |
2.5109 |
1.1555 |
| 4.3516 |
3.3660 |
| H5 |
1.0821 |
2.0176 |
3.2307 |
4.3516 |
| 1.8600 |
| H6 |
1.0866 |
2.0834 |
2.5219 |
3.3660 |
1.8600 |
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Maximum atom distance is 4.3516Å
between atoms N4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
C3 |
117.414 |
|
N2 |
C3 |
N4 |
175.756 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
C1 |
H5 |
117.863 |
|
N2 |
C1 |
H6 |
124.021 |
|
H5 |
C1 |
H6 |
118.116 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.