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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
M06-2X/6-311G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0898 |
-1.2442 |
0.0000 |
|
-0.0303 |
-0.0845 |
-1.2442 |
| C2 |
0.0000 |
0.0599 |
0.0000 |
|
0.0000 |
0.0000 |
0.0599 |
| N3 |
-0.0170 |
1.2789 |
0.0000 |
|
-0.0057 |
-0.0160 |
1.2789 |
| H4 |
-0.1223 |
-1.7839 |
0.9350 |
|
0.8391 |
-0.4303 |
-1.7839 |
| H5 |
-0.1223 |
-1.7839 |
-0.9350 |
|
-0.9215 |
0.2000 |
-1.7839 |
| H6 |
0.9018 |
1.7212 |
0.0000 |
|
0.3040 |
0.8490 |
1.7212 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
H4 |
H5 |
H6 |
| C1 |
|
1.3071 |
2.5241 |
1.0801 |
1.0801 |
3.1268 |
| C2 |
1.3071 |
|
1.2191 |
2.0709 |
2.0709 |
1.8904 |
| N3 |
2.5241 |
1.2191 |
| 3.2041 |
3.2041 |
1.0197 |
| H4 |
1.0801 |
2.0709 |
3.2041 |
| 1.8700 |
3.7695 |
| H5 |
1.0801 |
2.0709 |
3.2041 |
1.8700 |
| 3.7695 |
| H6 |
3.1268 |
1.8904 |
1.0197 |
3.7695 |
3.7695 |
|
Maximum atom distance is 3.7695Å
between atoms H4 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N3 |
175.265 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H4 |
120.041 |
|
C2 |
C1 |
H5 |
120.041 |
|
C2 |
N3 |
H6 |
114.912 |
|
H4 |
C1 |
H5 |
119.916 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.