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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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Geometry for CHNH2 (aminomethylene)
1A' CS
1910171554
InChI=1S/CH3N/c1-2/h1H,2H2 INChIKey=
B97D3/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0628 |
0.7942 |
0.0000 |
|
0.7855 |
0.1333 |
0.0000 |
| N2 |
0.0628 |
-0.5243 |
0.0000 |
|
-0.5278 |
0.0158 |
0.0000 |
| H3 |
-1.0199 |
1.0842 |
0.0000 |
|
1.1708 |
-0.9192 |
0.0000 |
| H4 |
-0.7464 |
-1.1572 |
0.0000 |
|
-1.0861 |
-0.8465 |
0.0000 |
| H5 |
0.9497 |
-1.0225 |
0.0000 |
|
-1.1031 |
0.8548 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
H3 |
H4 |
H5 |
| C1 |
|
1.3185 |
1.1209 |
2.1126 |
2.0217 |
| N2 |
1.3185 |
| 1.9389 |
1.0273 |
1.0173 |
| H3 |
1.1209 |
1.9389 |
| 2.2580 |
2.8841 |
| H4 |
2.1126 |
1.0273 |
2.2580 |
| 1.7014 |
| H5 |
2.0217 |
1.0173 |
2.8841 |
1.7014 |
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Maximum atom distance is 2.8841Å
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 |
128.031 |
|
C1 |
N2 |
H5 |
119.328 |
|
N2 |
C1 |
H3 |
104.992 |
|
H4 |
N2 |
H5 |
112.641 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.