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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=
BLYP/6-311G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.1060 |
-1.5770 |
0.0000 |
|
-1.5507 |
0.3057 |
0.0000 |
| N2 |
-0.5893 |
-0.4922 |
0.0000 |
|
-0.5632 |
-0.5218 |
0.0000 |
| C3 |
0.0000 |
0.7145 |
0.0000 |
|
0.7087 |
-0.0909 |
0.0000 |
| N4 |
0.3885 |
1.8215 |
0.0000 |
|
1.8561 |
0.1536 |
0.0000 |
| H5 |
-0.4357 |
-2.5270 |
0.0000 |
|
-2.5618 |
-0.1106 |
0.0000 |
| H6 |
1.2050 |
-1.6029 |
0.0000 |
|
-1.4366 |
1.3991 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
C3 |
N4 |
H5 |
H6 |
| C1 |
|
1.2885 |
2.2940 |
3.4103 |
1.0935 |
1.0993 |
| N2 |
1.2885 |
|
1.3429 |
2.5119 |
2.0405 |
2.1102 |
| C3 |
2.2940 |
1.3429 |
|
1.1732 |
3.2706 |
2.6120 |
| N4 |
3.4103 |
2.5119 |
1.1732 |
| 4.4259 |
3.5204 |
| H5 |
1.0935 |
2.0405 |
3.2706 |
4.4259 |
| 1.8829 |
| H6 |
1.0993 |
2.1102 |
2.6120 |
3.5204 |
1.8829 |
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Maximum atom distance is 4.4259Å
between atoms N4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
C3 |
121.318 |
|
N2 |
C3 |
N4 |
173.313 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
C1 |
H5 |
117.654 |
|
N2 |
C1 |
H6 |
124.005 |
|
H5 |
C1 |
H6 |
118.341 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.