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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=
B3LYP/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0923 |
-1.5561 |
0.0000 |
|
-1.5280 |
0.3085 |
0.0000 |
| N2 |
-0.5957 |
-0.4861 |
0.0000 |
|
-0.5644 |
-0.5220 |
0.0000 |
| C3 |
0.0000 |
0.7111 |
0.0000 |
|
0.7042 |
-0.0992 |
0.0000 |
| N4 |
0.4104 |
1.7926 |
0.0000 |
|
1.8323 |
0.1563 |
0.0000 |
| H5 |
-0.4385 |
-2.5021 |
0.0000 |
|
-2.5388 |
-0.0852 |
0.0000 |
| H6 |
1.1818 |
-1.5737 |
0.0000 |
|
-1.3934 |
1.3898 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
C3 |
N4 |
H5 |
H6 |
| C1 |
|
1.2721 |
2.2691 |
3.3638 |
1.0847 |
1.0897 |
| N2 |
1.2721 |
|
1.3372 |
2.4909 |
2.0221 |
2.0838 |
| C3 |
2.2691 |
1.3372 |
|
1.1567 |
3.2430 |
2.5723 |
| N4 |
3.3638 |
2.4909 |
1.1567 |
| 4.3778 |
3.4535 |
| H5 |
1.0847 |
2.0221 |
3.2430 |
4.3778 |
| 1.8675 |
| H6 |
1.0897 |
2.0838 |
2.5723 |
3.4535 |
1.8675 |
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Maximum atom distance is 4.3778Å
between atoms N4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
C3 |
120.811 |
|
N2 |
C3 |
N4 |
174.328 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
C1 |
H5 |
117.962 |
|
N2 |
C1 |
H6 |
123.659 |
|
H5 |
C1 |
H6 |
118.378 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.