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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=
M06-2X/3-21G
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0867 |
-1.5828 |
0.0000 |
|
-1.5561 |
0.3024 |
0.0000 |
N2 |
-0.5861 |
-0.4925 |
0.0000 |
|
-0.5681 |
-0.5132 |
0.0000 |
C3 |
0.0000 |
0.7270 |
0.0000 |
|
0.7201 |
-0.0995 |
0.0000 |
N4 |
0.4095 |
1.8186 |
0.0000 |
|
1.8575 |
0.1568 |
0.0000 |
H5 |
-0.4596 |
-2.5189 |
0.0000 |
|
-2.5580 |
-0.1106 |
0.0000 |
H6 |
1.1759 |
-1.6286 |
0.0000 |
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-1.4524 |
1.3877 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
N2 |
C3 |
N4 |
H5 |
H6 |
C1 |
|
1.2811 |
2.3114 |
3.4167 |
1.0838 |
1.0902 |
N2 |
1.2811 |
|
1.3530 |
2.5164 |
2.0303 |
2.0965 |
C3 |
2.3114 |
1.3530 |
|
1.1659 |
3.2782 |
2.6328 |
N4 |
3.4167 |
2.5164 |
1.1659 |
| 4.4236 |
3.5314 |
H5 |
1.0838 |
2.0303 |
3.2782 |
4.4236 |
| 1.8621 |
H6 |
1.0902 |
2.0965 |
2.6328 |
3.5314 |
1.8621 |
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Maximum atom distance is 4.4236Å
between atoms N4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N2 |
C3 |
122.657 |
|
N2 |
C3 |
N4 |
174.892 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N2 |
C1 |
H5 |
118.057 |
|
N2 |
C1 |
H6 |
124.082 |
H5 |
C1 |
H6 |
117.860 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.