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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 H2CCNH (Ethenimine)
1A' CS
1910171554
InChI=1S/C2H3N/c1-2-3/h3H,1H2 INChIKey=ZUKSLMGYYPZZJD-UHFFFAOYSA-N
MP2/6-31G*
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.2125 |
-1.2432 |
0.0000 |
|
0.0272 |
0.2108 |
-1.2432 |
C2 |
0.0000 |
0.0577 |
0.0000 |
|
0.0000 |
0.0000 |
0.0577 |
N3 |
-0.3331 |
1.2509 |
0.0000 |
|
-0.0426 |
-0.3303 |
1.2509 |
H4 |
0.3077 |
-1.7821 |
0.9338 |
|
0.9655 |
0.1858 |
-1.7821 |
H5 |
0.3077 |
-1.7821 |
-0.9338 |
|
-0.8868 |
0.4246 |
-1.7821 |
H6 |
0.4408 |
1.9211 |
0.0000 |
|
0.0564 |
0.4372 |
1.9211 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
N3 |
H4 |
H5 |
H6 |
C1 |
|
1.3182 |
2.5530 |
1.0823 |
1.0823 |
3.1725 |
C2 |
1.3182 |
|
1.2387 |
2.0861 |
2.0861 |
1.9147 |
N3 |
2.5530 |
1.2387 |
| 3.2375 |
3.2375 |
1.0237 |
H4 |
1.0823 |
2.0861 |
3.2375 |
| 1.8676 |
3.8214 |
H5 |
1.0823 |
2.0861 |
3.2375 |
1.8676 |
| 3.8214 |
H6 |
3.1725 |
1.9147 |
1.0237 |
3.8214 |
3.8214 |
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Maximum atom distance is 3.8214Å
between atoms H4 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
N3 |
173.681 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
C1 |
H4 |
120.368 |
|
C2 |
C1 |
H5 |
120.368 |
C2 |
N3 |
H6 |
115.298 |
|
H4 |
C1 |
H5 |
119.259 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.