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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=
B2PLYP=FULL/STO-3G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0643 |
0.8207 |
0.0000 |
|
0.8122 |
0.1341 |
0.0000 |
| N2 |
0.0643 |
-0.5335 |
0.0000 |
|
-0.5370 |
0.0186 |
0.0000 |
| H3 |
-1.0526 |
1.0515 |
0.0000 |
|
1.1374 |
-0.9591 |
0.0000 |
| H4 |
-0.7566 |
-1.1919 |
0.0000 |
|
-1.1230 |
-0.8555 |
0.0000 |
| H5 |
0.9729 |
-1.0497 |
0.0000 |
|
-1.1288 |
0.8798 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
H3 |
H4 |
H5 |
| C1 |
|
1.3542 |
1.1405 |
2.1736 |
2.0794 |
| N2 |
1.3542 |
| 1.9389 |
1.0523 |
1.0449 |
| H3 |
1.1405 |
1.9389 |
| 2.2628 |
2.9184 |
| H4 |
2.1736 |
1.0523 |
2.2628 |
| 1.7353 |
| H5 |
2.0794 |
1.0449 |
2.9184 |
1.7353 |
|
Maximum atom distance is 2.9184Å
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 |
128.731 |
|
C1 |
N2 |
H5 |
119.605 |
|
N2 |
C1 |
H3 |
101.672 |
|
H4 |
N2 |
H5 |
111.664 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.