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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=
CID/Def2TZVPP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0359 |
-1.1645 |
0.0000 |
|
-1.1649 |
0.0000 |
-0.0145 |
| N2 |
0.0000 |
0.0968 |
0.0000 |
|
0.0967 |
0.0000 |
0.0042 |
| C3 |
-0.1738 |
1.2984 |
0.0000 |
|
1.3047 |
0.0000 |
-0.1175 |
| H4 |
0.0501 |
-1.6919 |
0.9349 |
|
-1.6925 |
0.9349 |
-0.0231 |
| H5 |
0.0501 |
-1.6919 |
-0.9349 |
|
-1.6925 |
-0.9349 |
-0.0231 |
| H6 |
0.7275 |
1.9031 |
0.0000 |
|
1.8699 |
0.0000 |
0.8091 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
C3 |
H4 |
H5 |
H6 |
| C1 |
|
1.2618 |
2.4718 |
1.0735 |
1.0735 |
3.1446 |
| N2 |
1.2618 |
|
1.2141 |
2.0189 |
2.0189 |
1.9473 |
| C3 |
2.4718 |
1.2141 |
| 3.1410 |
3.1410 |
1.0854 |
| H4 |
1.0735 |
2.0189 |
3.1410 |
| 1.8698 |
3.7759 |
| H5 |
1.0735 |
2.0189 |
3.1410 |
1.8698 |
| 3.7759 |
| H6 |
3.1446 |
1.9473 |
1.0854 |
3.7759 |
3.7759 |
|
Maximum atom distance is 3.7759Å
between atoms H4 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
C3 |
173.397 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
C1 |
H4 |
119.438 |
|
N2 |
C1 |
H5 |
119.438 |
|
N2 |
C3 |
H6 |
115.629 |
|
H4 |
C1 |
H5 |
121.124 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.