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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
B3PW91/3-21G*
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.1060 |
-1.2501 |
0.0000 |
|
-0.0089 |
-0.1056 |
-1.2501 |
C2 |
0.0000 |
0.0564 |
0.0000 |
|
0.0000 |
0.0000 |
0.0564 |
N3 |
0.0080 |
1.2794 |
0.0000 |
|
0.0007 |
0.0080 |
1.2794 |
H4 |
-0.1543 |
-1.8028 |
0.9312 |
|
0.9149 |
-0.2322 |
-1.8028 |
H5 |
-0.1543 |
-1.8028 |
-0.9312 |
|
-0.9408 |
-0.0754 |
-1.8028 |
H6 |
0.8883 |
1.8123 |
0.0000 |
|
0.0748 |
0.8851 |
1.8123 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
N3 |
H4 |
H5 |
H6 |
C1 |
|
1.3108 |
2.5321 |
1.0839 |
1.0839 |
3.2198 |
C2 |
1.3108 |
|
1.2231 |
2.0851 |
2.0851 |
1.9679 |
N3 |
2.5321 |
1.2231 |
| 3.2239 |
3.2239 |
1.0290 |
H4 |
1.0839 |
2.0851 |
3.2239 |
| 1.8623 |
3.8760 |
H5 |
1.0839 |
2.0851 |
3.2239 |
1.8623 |
| 3.8760 |
H6 |
3.2198 |
1.9679 |
1.0290 |
3.8760 |
3.8760 |
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Maximum atom distance is 3.8760Å
between atoms H4 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
N3 |
175.739 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
C1 |
H4 |
120.786 |
|
C2 |
C1 |
H5 |
120.786 |
C2 |
N3 |
H6 |
121.568 |
|
H4 |
C1 |
H5 |
118.426 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.