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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/TZVP
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.2122 |
-1.2174 |
0.0000 |
|
0.0448 |
-0.2074 |
-1.2174 |
C2 |
0.0000 |
0.0617 |
0.0000 |
|
0.0000 |
0.0000 |
0.0617 |
N3 |
0.1161 |
1.2603 |
0.0000 |
|
-0.0245 |
0.1135 |
1.2603 |
H4 |
-0.2990 |
-1.7470 |
0.9277 |
|
0.9699 |
-0.0965 |
-1.7470 |
H5 |
-0.2990 |
-1.7470 |
-0.9277 |
|
-0.8438 |
-0.4880 |
-1.7470 |
H6 |
1.0582 |
1.6060 |
0.0000 |
|
-0.2233 |
1.0344 |
1.6060 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
N3 |
H4 |
H5 |
H6 |
C1 |
|
1.2966 |
2.4994 |
1.0718 |
1.0718 |
3.0961 |
C2 |
1.2966 |
|
1.2042 |
2.0546 |
2.0546 |
1.8721 |
N3 |
2.4994 |
1.2042 |
| 3.1744 |
3.1744 |
1.0035 |
H4 |
1.0718 |
2.0546 |
3.1744 |
| 1.8555 |
3.7343 |
H5 |
1.0718 |
2.0546 |
3.1744 |
1.8555 |
| 3.7343 |
H6 |
3.0961 |
1.8721 |
1.0035 |
3.7343 |
3.7343 |
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Maximum atom distance is 3.7343Å
between atoms H4 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
N3 |
176.115 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
C1 |
H4 |
120.047 |
|
C2 |
C1 |
H5 |
120.047 |
C2 |
N3 |
H6 |
115.688 |
|
H4 |
C1 |
H5 |
119.906 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.