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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=
CCD/aug-cc-pVTZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0850 |
-1.5364 |
0.0000 |
|
-1.5304 |
-0.1604 |
0.0000 |
N2 |
-0.6377 |
-0.4885 |
0.0000 |
|
-0.3809 |
-0.7073 |
0.0000 |
C3 |
0.0000 |
0.7091 |
0.0000 |
|
0.7001 |
0.1128 |
0.0000 |
N4 |
0.4569 |
1.7706 |
0.0000 |
|
1.6754 |
0.7328 |
0.0000 |
H5 |
-0.4178 |
-2.4956 |
0.0000 |
|
-2.3974 |
-0.8095 |
0.0000 |
H6 |
1.1728 |
-1.5153 |
0.0000 |
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-1.6825 |
0.9168 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
N2 |
C3 |
N4 |
H5 |
H6 |
C1 |
|
1.2730 |
2.2472 |
3.3279 |
1.0830 |
1.0880 |
N2 |
1.2730 |
|
1.3569 |
2.5104 |
2.0191 |
2.0813 |
C3 |
2.2472 |
1.3569 |
|
1.1557 |
3.2319 |
2.5146 |
N4 |
3.3279 |
2.5104 |
1.1557 |
| 4.3550 |
3.3630 |
H5 |
1.0830 |
2.0191 |
3.2319 |
4.3550 |
| 1.8685 |
H6 |
1.0880 |
2.0813 |
2.5146 |
3.3630 |
1.8685 |
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Maximum atom distance is 4.3550Å
between atoms N4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N2 |
C3 |
117.375 |
|
N2 |
C3 |
N4 |
175.258 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N2 |
C1 |
H5 |
117.740 |
|
N2 |
C1 |
H6 |
123.478 |
H5 |
C1 |
H6 |
118.782 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.