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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=
MP3/daug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0629 |
0.7850 |
0.0000 |
|
0.7762 |
0.1333 |
0.0000 |
| N2 |
0.0629 |
-0.5238 |
0.0000 |
|
-0.5274 |
0.0155 |
0.0000 |
| H3 |
-0.9991 |
1.0877 |
0.0000 |
|
1.1732 |
-0.8971 |
0.0000 |
| H4 |
-0.7585 |
-1.1133 |
0.0000 |
|
-1.0405 |
-0.8556 |
0.0000 |
| H5 |
0.9395 |
-1.0176 |
0.0000 |
|
-1.0980 |
0.8441 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
H3 |
H4 |
H5 |
| C1 |
|
1.3089 |
1.1043 |
2.0684 |
2.0044 |
| N2 |
1.3089 |
| 1.9300 |
1.0110 |
1.0061 |
| H3 |
1.1043 |
1.9300 |
| 2.2141 |
2.8619 |
| H4 |
2.0684 |
1.0110 |
2.2141 |
| 1.7007 |
| H5 |
2.0044 |
1.0061 |
2.8619 |
1.7007 |
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Maximum atom distance is 2.8619Å
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 |
125.662 |
|
C1 |
N2 |
H5 |
119.389 |
|
N2 |
C1 |
H3 |
105.908 |
|
H4 |
N2 |
H5 |
114.949 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.