|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for H2CNCH (methyleneaminomethylene)
1A' CS
1910171554
InChI=1S/C2H3N/c1-3-2/h1H,2H2 INChIKey=
mPW1PW91/TZVP
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.1104 |
-1.1661 |
0.0000 |
|
-1.1712 |
0.0000 |
-0.0149 |
N2 |
0.0000 |
0.0994 |
0.0000 |
|
0.0988 |
0.0000 |
0.0106 |
C3 |
-0.2575 |
1.2838 |
0.0000 |
|
1.3040 |
0.0000 |
-0.1188 |
H4 |
0.1547 |
-1.6967 |
0.9411 |
|
-1.7035 |
0.9411 |
-0.0276 |
H5 |
0.1547 |
-1.6967 |
-0.9411 |
|
-1.7035 |
-0.9411 |
-0.0276 |
H6 |
0.5733 |
1.9918 |
0.0000 |
|
1.9191 |
0.0000 |
0.7829 |
Atom - Atom Distances (Å)
|
C1 |
N2 |
C3 |
H4 |
H5 |
H6 |
C1 |
|
1.2703 |
2.4774 |
1.0812 |
1.0812 |
3.1916 |
N2 |
1.2703 |
|
1.2121 |
2.0336 |
2.0336 |
1.9773 |
C3 |
2.4774 |
1.2121 |
| 3.1526 |
3.1526 |
1.0915 |
H4 |
1.0812 |
2.0336 |
3.1526 |
| 1.8821 |
3.8296 |
H5 |
1.0812 |
2.0336 |
3.1526 |
1.8821 |
| 3.8296 |
H6 |
3.1916 |
1.9773 |
1.0915 |
3.8296 |
3.8296 |
|
Maximum atom distance is 3.8296Å
between atoms H4 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N2 |
C3 |
172.720 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N2 |
C1 |
H4 |
119.500 |
|
N2 |
C1 |
H5 |
119.500 |
N2 |
C3 |
H6 |
118.170 |
|
H4 |
C1 |
H5 |
120.999 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.