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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 H2CNCH (methyleneaminomethylene)
1A' CS
1910171554
InChI=1S/C2H3N/c1-3-2/h1H,2H2 INChIKey=
HF/Def2TZVPP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0746 |
-1.1508 |
0.0000 |
|
-0.0007 |
-0.0746 |
-1.1508 |
| N2 |
0.0000 |
0.0911 |
0.0000 |
|
0.0000 |
0.0000 |
0.0911 |
| C3 |
-0.0464 |
1.3116 |
0.0000 |
|
-0.0004 |
-0.0464 |
1.3116 |
| H4 |
-0.1063 |
-1.6867 |
0.9299 |
|
0.9289 |
-0.1146 |
-1.6867 |
| H5 |
-0.1063 |
-1.6867 |
-0.9299 |
|
-0.9308 |
-0.0980 |
-1.6867 |
| H6 |
0.9388 |
1.7709 |
0.0000 |
|
0.0083 |
0.9388 |
1.7709 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
C3 |
H4 |
H5 |
H6 |
| C1 |
|
1.2441 |
2.4626 |
1.0737 |
1.0737 |
3.0925 |
| N2 |
1.2441 |
|
1.2214 |
2.0092 |
2.0092 |
1.9244 |
| C3 |
2.4626 |
1.2214 |
| 3.1398 |
3.1398 |
1.0871 |
| H4 |
1.0737 |
2.0092 |
3.1398 |
| 1.8598 |
3.7299 |
| H5 |
1.0737 |
2.0092 |
3.1398 |
1.8598 |
| 3.7299 |
| H6 |
3.0925 |
1.9244 |
1.0871 |
3.7299 |
3.7299 |
|
Maximum atom distance is 3.7299Å
between atoms H4 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
C3 |
174.383 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
C1 |
H4 |
120.000 |
|
N2 |
C1 |
H5 |
120.000 |
|
N2 |
C3 |
H6 |
112.818 |
|
H4 |
C1 |
H5 |
120.000 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.