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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=
wB97X-D/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0826 |
-1.5461 |
0.0000 |
|
-1.5408 |
-0.1527 |
0.0000 |
| N2 |
-0.6169 |
-0.4841 |
0.0000 |
|
-0.3850 |
-0.6831 |
0.0000 |
| C3 |
0.0000 |
0.7099 |
0.0000 |
|
0.7017 |
0.1076 |
0.0000 |
| N4 |
0.4412 |
1.7798 |
0.0000 |
|
1.6923 |
0.7059 |
0.0000 |
| H5 |
-0.4408 |
-2.4996 |
0.0000 |
|
-2.4039 |
-0.8146 |
0.0000 |
| H6 |
1.1748 |
-1.5531 |
0.0000 |
|
-1.7132 |
0.9257 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
C3 |
N4 |
H5 |
H6 |
| C1 |
|
1.2717 |
2.2575 |
3.3452 |
1.0878 |
1.0922 |
| N2 |
1.2717 |
|
1.3439 |
2.4989 |
2.0232 |
2.0863 |
| C3 |
2.2575 |
1.3439 |
|
1.1573 |
3.2397 |
2.5497 |
| N4 |
3.3452 |
2.4989 |
1.1573 |
| 4.3694 |
3.4126 |
| H5 |
1.0878 |
2.0232 |
3.2397 |
4.3694 |
| 1.8724 |
| H6 |
1.0922 |
2.0863 |
2.5497 |
3.4126 |
1.8724 |
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Maximum atom distance is 4.3694Å
between atoms N4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
C3 |
119.305 |
|
N2 |
C3 |
N4 |
175.086 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
C1 |
H5 |
117.865 |
|
N2 |
C1 |
H6 |
123.736 |
|
H5 |
C1 |
H6 |
118.398 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.