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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
B3LYPultrafine/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0551 |
-1.2536 |
0.0000 |
|
-1.2548 |
0.0000 |
-0.0154 |
| C2 |
0.0000 |
0.0586 |
0.0000 |
|
0.0585 |
0.0000 |
0.0033 |
| N3 |
-0.1696 |
1.2770 |
0.0000 |
|
1.2845 |
0.0000 |
-0.0976 |
| H4 |
0.0854 |
-1.8043 |
0.9336 |
|
-1.8063 |
0.9336 |
-0.0161 |
| H5 |
0.0854 |
-1.8043 |
-0.9336 |
|
-1.8063 |
-0.9336 |
-0.0161 |
| H6 |
0.6859 |
1.8400 |
0.0000 |
|
1.7985 |
0.0000 |
0.7882 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
H4 |
H5 |
H6 |
| C1 |
|
1.3134 |
2.5406 |
1.0844 |
1.0844 |
3.1573 |
| C2 |
1.3134 |
|
1.2301 |
2.0856 |
2.0856 |
1.9088 |
| N3 |
2.5406 |
1.2301 |
| 3.2297 |
3.2297 |
1.0242 |
| H4 |
1.0844 |
2.0856 |
3.2297 |
| 1.8673 |
3.8096 |
| H5 |
1.0844 |
2.0856 |
3.2297 |
1.8673 |
| 3.8096 |
| H6 |
3.1573 |
1.9088 |
1.0242 |
3.8096 |
3.8096 |
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Maximum atom distance is 3.8096Å
between atoms H4 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N3 |
174.478 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H4 |
120.569 |
|
C2 |
C1 |
H5 |
120.569 |
|
C2 |
N3 |
H6 |
115.423 |
|
H4 |
C1 |
H5 |
118.857 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.