|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for NH2CN (cyanamide)
1A' Cs
1910171554
InChI=1S/CH2N2/c2-1-3/h2H2 INChIKey=XZMCDFZZKTWFGF-UHFFFAOYSA-N
LSDA/6-311G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.2147 |
0.0000 |
|
0.0000 |
0.0000 |
0.2147 |
| N2 |
-0.0169 |
1.3776 |
0.0000 |
|
-0.0002 |
-0.0169 |
1.3776 |
| N3 |
0.0694 |
-1.1068 |
0.0000 |
|
0.0010 |
0.0694 |
-1.1068 |
| H4 |
-0.1840 |
-1.5918 |
0.8580 |
|
0.8553 |
-0.1960 |
-1.5918 |
| H5 |
-0.1840 |
-1.5918 |
-0.8580 |
|
-0.8605 |
-0.1721 |
-1.5918 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
N3 |
H4 |
H5 |
| C1 |
|
1.1630 |
1.3234 |
2.0083 |
2.0083 |
| N2 |
1.1630 |
| 2.4860 |
3.0954 |
3.0954 |
| N3 |
1.3234 |
2.4860 |
|
1.0176 |
1.0176 |
| H4 |
2.0083 |
3.0954 |
1.0176 |
| 1.7160 |
| H5 |
2.0083 |
3.0954 |
1.0176 |
1.7160 |
|
Maximum atom distance is 3.0954Å
between atoms N2 and H4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
C1 |
N3 |
177.823 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H4 |
117.569 |
|
C1 |
N3 |
H5 |
117.569 |
|
H4 |
N3 |
H5 |
114.942 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.