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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=
PBE1PBE/STO-3G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0641 |
0.8170 |
0.0000 |
|
0.8194 |
-0.0078 |
0.0000 |
| N2 |
0.0641 |
-0.5297 |
0.0000 |
|
-0.5221 |
0.1103 |
0.0000 |
| H3 |
-1.0535 |
1.0462 |
0.0000 |
|
0.9497 |
-1.1412 |
0.0000 |
| H4 |
-0.7521 |
-1.1948 |
0.0000 |
|
-1.2562 |
-0.6444 |
0.0000 |
| H5 |
0.9723 |
-1.0450 |
0.0000 |
|
-0.9557 |
1.0602 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
H3 |
H4 |
H5 |
| C1 |
|
1.3467 |
1.1408 |
2.1710 |
2.0717 |
| N2 |
1.3467 |
| 1.9319 |
1.0529 |
1.0442 |
| H3 |
1.1408 |
1.9319 |
| 2.2611 |
2.9115 |
| H4 |
2.1710 |
1.0529 |
2.2611 |
| 1.7309 |
| H5 |
2.0717 |
1.0442 |
2.9115 |
1.7309 |
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Maximum atom distance is 2.9115Å
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 |
129.175 |
|
C1 |
N2 |
H5 |
119.569 |
|
N2 |
C1 |
H3 |
101.590 |
|
H4 |
N2 |
H5 |
111.256 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.