|
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 CNH2 (Aminomethylidyne radical)
2B2 C2V
1910171554
InChI=1S/CH2N/c1-2/h2H2 INChIKey=OGBYLFXCCAHRHC-UHFFFAOYSA-N
TPSSh/6-31+G**
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
-0.8575 |
|
-0.8575 |
0.0000 |
0.0000 |
| N2 |
0.0000 |
0.0000 |
0.4471 |
|
0.4471 |
0.0000 |
0.0000 |
| H3 |
0.0000 |
0.8586 |
1.0079 |
|
1.0079 |
0.8586 |
0.0000 |
| H4 |
0.0000 |
-0.8586 |
1.0079 |
|
1.0079 |
-0.8586 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
H3 |
H4 |
| C1 |
|
1.3046 |
2.0535 |
2.0535 |
| N2 |
1.3046 |
|
1.0255 |
1.0255 |
| H3 |
2.0535 |
1.0255 |
| 1.7171 |
| H4 |
2.0535 |
1.0255 |
1.7171 |
|
Maximum atom distance is 2.0535Å
between atoms C1 and H3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
H3 |
123.152 |
|
C1 |
N2 |
H4 |
123.152 |
|
H3 |
N2 |
H4 |
113.696 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.