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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
B1B95/6-311G**
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0158 |
-1.2457 |
0.0000 |
|
-1.2457 |
0.0000 |
-0.0149 |
C2 |
0.0000 |
0.0590 |
0.0000 |
|
0.0590 |
0.0000 |
0.0015 |
N3 |
-0.1276 |
1.2705 |
0.0000 |
|
1.2733 |
0.0000 |
-0.0963 |
H4 |
0.0299 |
-1.7884 |
0.9329 |
|
-1.7886 |
0.9329 |
-0.0142 |
H5 |
0.0299 |
-1.7884 |
-0.9329 |
|
-1.7886 |
-0.9329 |
-0.0142 |
H6 |
0.7389 |
1.8035 |
0.0000 |
|
1.7847 |
0.0000 |
0.7831 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
N3 |
H4 |
H5 |
H6 |
C1 |
|
1.3048 |
2.5203 |
1.0794 |
1.0794 |
3.1338 |
C2 |
1.3048 |
|
1.2182 |
2.0698 |
2.0698 |
1.8945 |
N3 |
2.5203 |
1.2182 |
| 3.2019 |
3.2019 |
1.0173 |
H4 |
1.0794 |
2.0698 |
3.2019 |
| 1.8658 |
3.7782 |
H5 |
1.0794 |
2.0698 |
3.2019 |
1.8658 |
| 3.7782 |
H6 |
3.1338 |
1.8945 |
1.0173 |
3.7782 |
3.7782 |
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Maximum atom distance is 3.7782Å
between atoms H4 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
N3 |
174.680 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
C1 |
H4 |
120.194 |
|
C2 |
C1 |
H5 |
120.194 |
C2 |
N3 |
H6 |
115.581 |
|
H4 |
C1 |
H5 |
119.606 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.