|
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 CHNH2 (aminomethylene)
1A' CS
1910171554
InChI=1S/CH3N/c1-2/h1H,2H2 INChIKey=
PBE1PBE/TZVP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0626 |
0.7834 |
0.0000 |
|
0.7746 |
0.1332 |
0.0000 |
| N2 |
0.0626 |
-0.5204 |
0.0000 |
|
-0.5240 |
0.0152 |
0.0000 |
| H3 |
-1.0026 |
1.0901 |
0.0000 |
|
1.1764 |
-0.8998 |
0.0000 |
| H4 |
-0.7547 |
-1.1301 |
0.0000 |
|
-1.0572 |
-0.8539 |
0.0000 |
| H5 |
0.9441 |
-1.0176 |
0.0000 |
|
-1.0989 |
0.8482 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
H3 |
H4 |
H5 |
| C1 |
|
1.3039 |
1.1084 |
2.0808 |
2.0052 |
| N2 |
1.3039 |
| 1.9309 |
1.0196 |
1.0121 |
| H3 |
1.1084 |
1.9309 |
| 2.2340 |
2.8692 |
| H4 |
2.0808 |
1.0196 |
2.2340 |
| 1.7026 |
| H5 |
2.0052 |
1.0121 |
2.8692 |
1.7026 |
|
Maximum atom distance is 2.8692Å
between atoms H3 and H5.
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 |
H4 |
126.722 |
|
C1 |
N2 |
H5 |
119.420 |
|
N2 |
C1 |
H3 |
106.063 |
|
H4 |
N2 |
H5 |
113.858 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.