|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for H2CNCN (cyanamide, methylene)
1A'
1910171554
InChI=1S/C2H2N2/c1-4-2-3/h1H2 INChIKey=
B3LYPultrafine/aug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0929 |
-1.5568 |
0.0000 |
|
-1.5289 |
0.3080 |
0.0000 |
| N2 |
-0.5946 |
-0.4864 |
0.0000 |
|
-0.5642 |
-0.5214 |
0.0000 |
| C3 |
0.0000 |
0.7114 |
0.0000 |
|
0.7046 |
-0.0987 |
0.0000 |
| N4 |
0.4087 |
1.7933 |
0.0000 |
|
1.8326 |
0.1560 |
0.0000 |
| H5 |
-0.4382 |
-2.5023 |
0.0000 |
|
-2.5389 |
-0.0868 |
0.0000 |
| H6 |
1.1823 |
-1.5734 |
0.0000 |
|
-1.3942 |
1.3892 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
C3 |
N4 |
H5 |
H6 |
| C1 |
|
1.2722 |
2.2702 |
3.3649 |
1.0844 |
1.0896 |
| N2 |
1.2722 |
|
1.3373 |
2.4907 |
2.0220 |
2.0830 |
| C3 |
2.2702 |
1.3373 |
|
1.1565 |
3.2435 |
2.5726 |
| N4 |
3.3649 |
2.4907 |
1.1565 |
| 4.3783 |
3.4544 |
| H5 |
1.0844 |
2.0220 |
3.2435 |
4.3783 |
| 1.8679 |
| H6 |
1.0896 |
2.0830 |
2.5726 |
3.4544 |
1.8679 |
|
Maximum atom distance is 4.3783Å
between atoms N4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
C3 |
120.888 |
|
N2 |
C3 |
N4 |
174.296 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
C1 |
H5 |
117.967 |
|
N2 |
C1 |
H6 |
123.584 |
|
H5 |
C1 |
H6 |
118.449 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.