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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=
PBEPBEultrafine/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0633 |
0.7950 |
0.0000 |
|
0.7860 |
0.1347 |
0.0000 |
| N2 |
0.0633 |
-0.5238 |
0.0000 |
|
-0.5274 |
0.0158 |
0.0000 |
| H3 |
-1.0287 |
1.0921 |
0.0000 |
|
1.1804 |
-0.9260 |
0.0000 |
| H4 |
-0.7549 |
-1.1679 |
0.0000 |
|
-1.0951 |
-0.8571 |
0.0000 |
| H5 |
0.9605 |
-1.0271 |
0.0000 |
|
-1.1095 |
0.8640 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
H3 |
H4 |
H5 |
| C1 |
|
1.3188 |
1.1317 |
2.1265 |
2.0310 |
| N2 |
1.3188 |
| 1.9503 |
1.0412 |
1.0287 |
| H3 |
1.1317 |
1.9503 |
| 2.2765 |
2.9065 |
| H4 |
2.1265 |
1.0412 |
2.2765 |
| 1.7212 |
| H5 |
2.0310 |
1.0287 |
2.9065 |
1.7212 |
|
Maximum atom distance is 2.9065Å
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 |
128.207 |
|
C1 |
N2 |
H5 |
119.290 |
|
N2 |
C1 |
H3 |
105.222 |
|
H4 |
N2 |
H5 |
112.503 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.