|
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=
BLYP/STO-3G
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.6315 |
-1.0463 |
0.0000 |
|
0.1222 |
0.6196 |
-1.0463 |
N2 |
0.0000 |
0.1215 |
0.0000 |
|
0.0000 |
0.0000 |
0.1215 |
C3 |
-0.8667 |
1.0602 |
0.0000 |
|
-0.1678 |
-0.8503 |
1.0602 |
H4 |
0.9109 |
-1.5168 |
0.9603 |
|
1.1184 |
0.7078 |
-1.5168 |
H5 |
0.9109 |
-1.5168 |
-0.9603 |
|
-0.7658 |
1.0795 |
-1.5168 |
H6 |
-0.4108 |
2.0994 |
0.0000 |
|
-0.0795 |
-0.4030 |
2.0994 |
Atom - Atom Distances (Å)
|
C1 |
N2 |
C3 |
H4 |
H5 |
H6 |
C1 |
|
1.3275 |
2.5849 |
1.1052 |
1.1052 |
3.3138 |
N2 |
1.3275 |
|
1.2777 |
2.1061 |
2.1061 |
2.0201 |
C3 |
2.5849 |
1.2777 |
| 3.2746 |
3.2746 |
1.1347 |
H4 |
1.1052 |
2.1061 |
3.2746 |
| 1.9205 |
3.9680 |
H5 |
1.1052 |
2.1061 |
3.2746 |
1.9205 |
| 3.9680 |
H6 |
3.3138 |
2.0201 |
1.1347 |
3.9680 |
3.9680 |
|
Maximum atom distance is 3.9680Å
between atoms H4 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N2 |
C3 |
165.692 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N2 |
C1 |
H4 |
119.651 |
|
N2 |
C1 |
H5 |
119.651 |
N2 |
C3 |
H6 |
113.600 |
|
H4 |
C1 |
H5 |
120.647 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.