|
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 H2CCNH (Ethenimine)
1A' CS
1910171554
InChI=1S/C2H3N/c1-2-3/h3H,1H2 INChIKey=ZUKSLMGYYPZZJD-UHFFFAOYSA-N
BLYP/6-311G**
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.2087 |
-1.2413 |
0.0000 |
|
-0.1505 |
-0.1445 |
-1.2413 |
C2 |
0.0000 |
0.0598 |
0.0000 |
|
0.0000 |
0.0000 |
0.0598 |
N3 |
-0.3291 |
1.2474 |
0.0000 |
|
0.2374 |
0.2279 |
1.2474 |
H4 |
0.3051 |
-1.7865 |
0.9369 |
|
0.4289 |
-0.8871 |
-1.7865 |
H5 |
0.3051 |
-1.7865 |
-0.9369 |
|
-0.8690 |
0.4644 |
-1.7865 |
H6 |
0.4414 |
1.9303 |
0.0000 |
|
-0.3184 |
-0.3057 |
1.9303 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
N3 |
H4 |
H5 |
H6 |
C1 |
|
1.3177 |
2.5461 |
1.0883 |
1.0883 |
3.1801 |
C2 |
1.3177 |
|
1.2323 |
2.0928 |
2.0928 |
1.9218 |
N3 |
2.5461 |
1.2323 |
| 3.2380 |
3.2380 |
1.0296 |
H4 |
1.0883 |
2.0928 |
3.2380 |
| 1.8738 |
3.8355 |
H5 |
1.0883 |
2.0928 |
3.2380 |
1.8738 |
| 3.8355 |
H6 |
3.1801 |
1.9218 |
1.0296 |
3.8355 |
3.8355 |
|
Maximum atom distance is 3.8355Å
between atoms H4 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
N3 |
173.623 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
C1 |
H4 |
120.578 |
|
C2 |
C1 |
H5 |
120.578 |
C2 |
N3 |
H6 |
116.061 |
|
H4 |
C1 |
H5 |
118.836 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.