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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
HF/STO-3G
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0931 |
-1.2395 |
0.0000 |
|
-1.2428 |
0.0000 |
-0.0173 |
C2 |
0.0000 |
0.0496 |
0.0000 |
|
0.0494 |
0.0000 |
0.0044 |
N3 |
-0.2162 |
1.2724 |
0.0000 |
|
1.2866 |
0.0000 |
-0.1024 |
H4 |
0.1394 |
-1.7947 |
0.9240 |
|
-1.8000 |
0.9240 |
-0.0203 |
H5 |
0.1394 |
-1.7947 |
-0.9240 |
|
-1.8000 |
-0.9240 |
-0.0203 |
H6 |
0.6760 |
1.8216 |
0.0000 |
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1.7545 |
0.0000 |
0.8349 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
N3 |
H4 |
H5 |
H6 |
C1 |
|
1.2925 |
2.5309 |
1.0790 |
1.0790 |
3.1161 |
C2 |
1.2925 |
|
1.2417 |
2.0676 |
2.0676 |
1.8965 |
N3 |
2.5309 |
1.2417 |
| 3.2230 |
3.2230 |
1.0476 |
H4 |
1.0790 |
2.0676 |
3.2230 |
| 1.8480 |
3.7709 |
H5 |
1.0790 |
2.0676 |
3.2230 |
1.8480 |
| 3.7709 |
H6 |
3.1161 |
1.8965 |
1.0476 |
3.7709 |
3.7709 |
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Maximum atom distance is 3.7709Å
between atoms H4 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
N3 |
174.104 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
C1 |
H4 |
121.089 |
|
C2 |
C1 |
H5 |
121.089 |
C2 |
N3 |
H6 |
111.591 |
|
H4 |
C1 |
H5 |
117.818 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.