|
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
HF/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 |
-0.8489 |
|
-0.8489 |
0.0000 |
0.0000 |
N2 |
0.0000 |
0.0000 |
0.4471 |
|
0.4471 |
0.0000 |
0.0000 |
H3 |
0.0000 |
0.8479 |
0.9821 |
|
0.9821 |
0.8479 |
0.0000 |
H4 |
0.0000 |
-0.8479 |
0.9821 |
|
0.9821 |
-0.8479 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
N2 |
H3 |
H4 |
C1 |
|
1.2960 |
2.0178 |
2.0178 |
N2 |
1.2960 |
|
1.0026 |
1.0026 |
H3 |
2.0178 |
1.0026 |
| 1.6958 |
H4 |
2.0178 |
1.0026 |
1.6958 |
|
Maximum atom distance is 2.0178Å
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 |
122.251 |
|
C1 |
N2 |
H4 |
122.251 |
H3 |
N2 |
H4 |
115.498 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.