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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=
CCSD/6-311G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0634 |
0.7928 |
0.0000 |
|
0.7953 |
-0.0055 |
0.0000 |
| N2 |
0.0634 |
-0.5263 |
0.0000 |
|
-0.5188 |
0.1087 |
0.0000 |
| H3 |
-1.0130 |
1.0769 |
0.0000 |
|
0.9851 |
-1.1025 |
0.0000 |
| H4 |
-0.7563 |
-1.1289 |
0.0000 |
|
-1.1902 |
-0.6557 |
0.0000 |
| H5 |
0.9454 |
-1.0209 |
0.0000 |
|
-0.9352 |
1.0303 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
H3 |
H4 |
H5 |
| C1 |
|
1.3190 |
1.1133 |
2.0892 |
2.0168 |
| N2 |
1.3190 |
| 1.9310 |
1.0174 |
1.0113 |
| H3 |
1.1133 |
1.9310 |
| 2.2207 |
2.8699 |
| H4 |
2.0892 |
1.0174 |
2.2207 |
| 1.7052 |
| H5 |
2.0168 |
1.0113 |
2.8699 |
1.7052 |
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Maximum atom distance is 2.8699Å
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 |
126.324 |
|
C1 |
N2 |
H5 |
119.284 |
|
N2 |
C1 |
H3 |
104.788 |
|
H4 |
N2 |
H5 |
114.392 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.