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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=
B3PW91/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0962 |
-1.5581 |
0.0000 |
|
-1.5523 |
-0.1653 |
0.0000 |
| N2 |
-0.6030 |
-0.4889 |
0.0000 |
|
-0.3813 |
-0.6761 |
0.0000 |
| C3 |
0.0000 |
0.7086 |
0.0000 |
|
0.6986 |
0.1183 |
0.0000 |
| N4 |
0.4123 |
1.8007 |
0.0000 |
|
1.7066 |
0.7071 |
0.0000 |
| H5 |
-0.4324 |
-2.5103 |
0.0000 |
|
-2.4029 |
-0.8454 |
0.0000 |
| H6 |
1.1900 |
-1.5753 |
0.0000 |
|
-1.7518 |
0.9104 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
C3 |
N4 |
H5 |
H6 |
| C1 |
|
1.2776 |
2.2687 |
3.3737 |
1.0890 |
1.0940 |
| N2 |
1.2776 |
|
1.3407 |
2.5046 |
2.0286 |
2.0964 |
| C3 |
2.2687 |
1.3407 |
|
1.1674 |
3.2478 |
2.5753 |
| N4 |
3.3737 |
2.5046 |
1.1674 |
| 4.3930 |
3.4644 |
| H5 |
1.0890 |
2.0286 |
3.2478 |
4.3930 |
| 1.8726 |
| H6 |
1.0940 |
2.0964 |
2.5753 |
3.4644 |
1.8726 |
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Maximum atom distance is 4.3930Å
between atoms N4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
C3 |
120.093 |
|
N2 |
C3 |
N4 |
173.954 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
C1 |
H5 |
117.784 |
|
N2 |
C1 |
H6 |
124.076 |
|
H5 |
C1 |
H6 |
118.141 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.