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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=
B3LYP/STO-3G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0644 |
0.8226 |
0.0000 |
|
0.8251 |
-0.0077 |
0.0000 |
| N2 |
0.0644 |
-0.5334 |
0.0000 |
|
-0.5258 |
0.1106 |
0.0000 |
| H3 |
-1.0577 |
1.0512 |
0.0000 |
|
0.9549 |
-1.1454 |
0.0000 |
| H4 |
-0.7551 |
-1.2023 |
0.0000 |
|
-1.2636 |
-0.6473 |
0.0000 |
| H5 |
0.9762 |
-1.0508 |
0.0000 |
|
-0.9616 |
1.0641 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
H3 |
H4 |
H5 |
| C1 |
|
1.3561 |
1.1451 |
2.1845 |
2.0835 |
| N2 |
1.3561 |
| 1.9417 |
1.0578 |
1.0484 |
| H3 |
1.1451 |
1.9417 |
| 2.2737 |
2.9249 |
| H4 |
2.1845 |
1.0578 |
2.2737 |
| 1.7379 |
| H5 |
2.0835 |
1.0484 |
2.9249 |
1.7379 |
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Maximum atom distance is 2.9249Å
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 |
129.224 |
|
C1 |
N2 |
H5 |
119.571 |
|
N2 |
C1 |
H3 |
101.512 |
|
H4 |
N2 |
H5 |
111.205 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.