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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=
B1B95/STO-3G
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.1436 |
-1.5748 |
0.0000 |
|
-1.5422 |
0.3494 |
0.0000 |
N2 |
-0.6583 |
-0.5331 |
0.0000 |
|
-0.6150 |
-0.5825 |
0.0000 |
C3 |
0.0000 |
0.7220 |
0.0000 |
|
0.7157 |
-0.0949 |
0.0000 |
N4 |
0.4042 |
1.8512 |
0.0000 |
|
1.8882 |
0.1574 |
0.0000 |
H5 |
-0.3313 |
-2.5700 |
0.0000 |
|
-2.5912 |
0.0094 |
0.0000 |
H6 |
1.2486 |
-1.5396 |
0.0000 |
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-1.3622 |
1.4401 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
N2 |
C3 |
N4 |
H5 |
H6 |
C1 |
|
1.3146 |
2.3013 |
3.4358 |
1.1027 |
1.1055 |
N2 |
1.3146 |
|
1.4173 |
2.6103 |
2.0629 |
2.1562 |
C3 |
2.3013 |
1.4173 |
|
1.1993 |
3.3086 |
2.5834 |
N4 |
3.4358 |
2.6103 |
1.1993 |
| 4.4819 |
3.4944 |
H5 |
1.1027 |
2.0629 |
3.3086 |
4.4819 |
| 1.8861 |
H6 |
1.1055 |
2.1562 |
2.5834 |
3.4944 |
1.8861 |
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Maximum atom distance is 4.4819Å
between atoms N4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N2 |
C3 |
114.731 |
|
N2 |
C3 |
N4 |
172.017 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N2 |
C1 |
H5 |
116.899 |
|
N2 |
C1 |
H6 |
125.771 |
H5 |
C1 |
H6 |
117.330 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.