|
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=
PBEPBE/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0628 |
0.7940 |
0.0000 |
|
0.7964 |
-0.0072 |
0.0000 |
| N2 |
0.0628 |
-0.5232 |
0.0000 |
|
-0.5156 |
0.1086 |
0.0000 |
| H3 |
-1.0230 |
1.0843 |
0.0000 |
|
0.9902 |
-1.1143 |
0.0000 |
| H4 |
-0.7483 |
-1.1627 |
0.0000 |
|
-1.2240 |
-0.6432 |
0.0000 |
| H5 |
0.9545 |
-1.0233 |
0.0000 |
|
-0.9355 |
1.0407 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
H3 |
H4 |
H5 |
| C1 |
|
1.3172 |
1.1240 |
2.1182 |
2.0242 |
| N2 |
1.3172 |
| 1.9399 |
1.0330 |
1.0223 |
| H3 |
1.1240 |
1.9399 |
| 2.2638 |
2.8901 |
| H4 |
2.1182 |
1.0330 |
2.2638 |
| 1.7085 |
| H5 |
2.0242 |
1.0223 |
2.8901 |
1.7085 |
|
Maximum atom distance is 2.8901Å
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 |
128.254 |
|
C1 |
N2 |
H5 |
119.290 |
|
N2 |
C1 |
H3 |
104.970 |
|
H4 |
N2 |
H5 |
112.457 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.