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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=
HSEh1PBE/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0915 |
-1.5514 |
0.0000 |
|
-1.5488 |
-0.1277 |
0.0000 |
| N2 |
-0.6127 |
-0.4863 |
0.0000 |
|
-0.3952 |
-0.6750 |
0.0000 |
| C3 |
0.0000 |
0.7067 |
0.0000 |
|
0.6997 |
0.0994 |
0.0000 |
| N4 |
0.4264 |
1.7918 |
0.0000 |
|
1.7140 |
0.6743 |
0.0000 |
| H5 |
-0.4375 |
-2.5110 |
0.0000 |
|
-2.4244 |
-0.7865 |
0.0000 |
| H6 |
1.1923 |
-1.5600 |
0.0000 |
|
-1.7122 |
0.9610 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
C3 |
N4 |
H5 |
H6 |
| C1 |
|
1.2768 |
2.2600 |
3.3600 |
1.0957 |
1.1009 |
| N2 |
1.2768 |
|
1.3411 |
2.5039 |
2.0323 |
2.1002 |
| C3 |
2.2600 |
1.3411 |
|
1.1659 |
3.2473 |
2.5612 |
| N4 |
3.3600 |
2.5039 |
1.1659 |
| 4.3887 |
3.4382 |
| H5 |
1.0957 |
2.0323 |
3.2473 |
4.3887 |
| 1.8870 |
| H6 |
1.1009 |
2.1002 |
2.5612 |
3.4382 |
1.8870 |
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Maximum atom distance is 4.3887Å
between atoms N4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
C3 |
119.348 |
|
N2 |
C3 |
N4 |
174.269 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
C1 |
H5 |
117.662 |
|
N2 |
C1 |
H6 |
123.915 |
|
H5 |
C1 |
H6 |
118.422 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.