|
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=
HSEh1PBE/STO-3G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0641 |
0.8174 |
0.0000 |
|
0.8089 |
0.1339 |
0.0000 |
| N2 |
0.0641 |
-0.5300 |
0.0000 |
|
-0.5335 |
0.0185 |
0.0000 |
| H3 |
-1.0539 |
1.0465 |
0.0000 |
|
1.1329 |
-0.9604 |
0.0000 |
| H4 |
-0.7521 |
-1.1955 |
0.0000 |
|
-1.1266 |
-0.8518 |
0.0000 |
| H5 |
0.9725 |
-1.0454 |
0.0000 |
|
-1.1248 |
0.8794 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
H3 |
H4 |
H5 |
| C1 |
|
1.3473 |
1.1413 |
2.1720 |
2.0724 |
| N2 |
1.3473 |
| 1.9327 |
1.0531 |
1.0444 |
| H3 |
1.1413 |
1.9327 |
| 2.2622 |
2.9124 |
| H4 |
2.1720 |
1.0531 |
2.2622 |
| 1.7311 |
| H5 |
2.0724 |
1.0444 |
2.9124 |
1.7311 |
|
Maximum atom distance is 2.9124Å
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 |
129.190 |
|
C1 |
N2 |
H5 |
119.570 |
|
N2 |
C1 |
H3 |
101.583 |
|
H4 |
N2 |
H5 |
111.240 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.