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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=
PBE1PBE/TZVP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0849 |
-1.5483 |
0.0000 |
|
-1.5188 |
0.3128 |
0.0000 |
| N2 |
-0.6038 |
-0.4818 |
0.0000 |
|
-0.5657 |
-0.5260 |
0.0000 |
| C3 |
0.0000 |
0.7078 |
0.0000 |
|
0.7001 |
-0.1046 |
0.0000 |
| N4 |
0.4269 |
1.7825 |
0.0000 |
|
1.8260 |
0.1589 |
0.0000 |
| H5 |
-0.4488 |
-2.4950 |
0.0000 |
|
-2.5339 |
-0.0752 |
0.0000 |
| H6 |
1.1772 |
-1.5670 |
0.0000 |
|
-1.3758 |
1.3958 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
C3 |
N4 |
H5 |
H6 |
| C1 |
|
1.2696 |
2.2577 |
3.3483 |
1.0868 |
1.0924 |
| N2 |
1.2696 |
|
1.3341 |
2.4878 |
2.0192 |
2.0856 |
| C3 |
2.2577 |
1.3341 |
|
1.1563 |
3.2341 |
2.5614 |
| N4 |
3.3483 |
2.4878 |
1.1563 |
| 4.3662 |
3.4325 |
| H5 |
1.0868 |
2.0192 |
3.2341 |
4.3662 |
| 1.8722 |
| H6 |
1.0924 |
2.0856 |
2.5614 |
3.4325 |
1.8722 |
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Maximum atom distance is 4.3662Å
between atoms N4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
C3 |
120.239 |
|
N2 |
C3 |
N4 |
174.758 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
C1 |
H5 |
117.734 |
|
N2 |
C1 |
H6 |
123.832 |
|
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.