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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for CHNH2 (aminomethylene)
1A' CS
1910171554
InChI=1S/CH3N/c1-2/h1H,2H2 INChIKey=
HF/LANL2DZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0615 |
0.7961 |
0.0000 |
|
0.7875 |
0.1318 |
0.0000 |
| N2 |
0.0615 |
-0.5390 |
0.0000 |
|
-0.5423 |
0.0134 |
0.0000 |
| H3 |
-0.9853 |
1.1393 |
0.0000 |
|
1.2222 |
-0.8804 |
0.0000 |
| H4 |
-0.7480 |
-1.1252 |
0.0000 |
|
-1.0545 |
-0.8448 |
0.0000 |
| H5 |
0.9343 |
-1.0178 |
0.0000 |
|
-1.0967 |
0.8404 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
H3 |
H4 |
H5 |
| C1 |
|
1.3350 |
1.1016 |
2.0849 |
2.0130 |
| N2 |
1.3350 |
| 1.9780 |
0.9995 |
0.9956 |
| H3 |
1.1016 |
1.9780 |
| 2.2769 |
2.8876 |
| H4 |
2.0849 |
0.9995 |
2.2769 |
| 1.6858 |
| H5 |
2.0130 |
0.9956 |
2.8876 |
1.6858 |
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Maximum atom distance is 2.8876Å
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 |
125.915 |
|
C1 |
N2 |
H5 |
118.750 |
|
N2 |
C1 |
H3 |
108.154 |
|
H4 |
N2 |
H5 |
115.335 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.