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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=
TPSSh/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.1005 |
-1.5626 |
0.0000 |
|
-1.5621 |
-0.1081 |
0.0000 |
| N2 |
-0.5966 |
-0.4898 |
0.0000 |
|
-0.4062 |
-0.6564 |
0.0000 |
| C3 |
0.0000 |
0.7098 |
0.0000 |
|
0.7035 |
0.0944 |
0.0000 |
| N4 |
0.4017 |
1.8054 |
0.0000 |
|
1.7360 |
0.6381 |
0.0000 |
| H5 |
-0.4314 |
-2.5116 |
0.0000 |
|
-2.4319 |
-0.7614 |
0.0000 |
| H6 |
1.1926 |
-1.5806 |
0.0000 |
|
-1.7251 |
0.9719 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
C3 |
N4 |
H5 |
H6 |
| C1 |
|
1.2794 |
2.2747 |
3.3815 |
1.0878 |
1.0923 |
| N2 |
1.2794 |
|
1.3398 |
2.5029 |
2.0285 |
2.0955 |
| C3 |
2.2747 |
1.3398 |
|
1.1669 |
3.2501 |
2.5823 |
| N4 |
3.3815 |
2.5029 |
1.1669 |
| 4.3966 |
3.4771 |
| H5 |
1.0878 |
2.0285 |
3.2501 |
4.3966 |
| 1.8720 |
| H6 |
1.0923 |
2.0955 |
2.5823 |
3.4771 |
1.8720 |
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Maximum atom distance is 4.3966Å
between atoms N4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
C3 |
120.546 |
|
N2 |
C3 |
N4 |
173.694 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
C1 |
H5 |
117.717 |
|
N2 |
C1 |
H6 |
123.953 |
|
H5 |
C1 |
H6 |
118.330 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.