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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=
PBEPBEultrafine/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.1128 |
-1.5744 |
0.0000 |
|
-1.5766 |
-0.0766 |
0.0000 |
| N2 |
-0.5961 |
-0.4956 |
0.0000 |
|
-0.4206 |
-0.6512 |
0.0000 |
| C3 |
0.0000 |
0.7089 |
0.0000 |
|
0.7038 |
0.0849 |
0.0000 |
| N4 |
0.3859 |
1.8270 |
0.0000 |
|
1.7676 |
0.6019 |
0.0000 |
| H5 |
-0.4272 |
-2.5374 |
0.0000 |
|
-2.4680 |
-0.7280 |
0.0000 |
| H6 |
1.2224 |
-1.5893 |
0.0000 |
|
-1.7243 |
1.0232 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
C3 |
N4 |
H5 |
H6 |
| C1 |
|
1.2909 |
2.2861 |
3.4123 |
1.1040 |
1.1097 |
| N2 |
1.2909 |
|
1.3439 |
2.5216 |
2.0488 |
2.1221 |
| C3 |
2.2861 |
1.3439 |
|
1.1828 |
3.2742 |
2.6030 |
| N4 |
3.4123 |
2.5216 |
1.1828 |
| 4.4394 |
3.5172 |
| H5 |
1.1040 |
2.0488 |
3.2742 |
4.4394 |
| 1.9026 |
| H6 |
1.1097 |
2.1221 |
2.6030 |
3.5172 |
1.9026 |
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Maximum atom distance is 4.4394Å
between atoms N4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
C3 |
120.358 |
|
N2 |
C3 |
N4 |
172.708 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
C1 |
H5 |
117.412 |
|
N2 |
C1 |
H6 |
124.077 |
|
H5 |
C1 |
H6 |
118.511 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.