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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=
M06-2X/STO-3G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0643 |
0.8164 |
0.0000 |
|
0.8189 |
-0.0072 |
0.0000 |
| N2 |
0.0643 |
-0.5298 |
0.0000 |
|
-0.5222 |
0.1103 |
0.0000 |
| H3 |
-1.0506 |
1.0415 |
0.0000 |
|
0.9459 |
-1.1375 |
0.0000 |
| H4 |
-0.7548 |
-1.1850 |
0.0000 |
|
-1.2464 |
-0.6485 |
0.0000 |
| H5 |
0.9696 |
-1.0463 |
0.0000 |
|
-0.9577 |
1.0572 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
H3 |
H4 |
H5 |
| C1 |
|
1.3462 |
1.1374 |
2.1626 |
2.0711 |
| N2 |
1.3462 |
| 1.9267 |
1.0489 |
1.0423 |
| H3 |
1.1374 |
1.9267 |
| 2.2461 |
2.9052 |
| H4 |
2.1626 |
1.0489 |
2.2461 |
| 1.7300 |
| H5 |
2.0711 |
1.0423 |
2.9052 |
1.7300 |
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Maximum atom distance is 2.9052Å
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 |
128.657 |
|
C1 |
N2 |
H5 |
119.706 |
|
N2 |
C1 |
H3 |
101.416 |
|
H4 |
N2 |
H5 |
111.638 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.