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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/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.1347 |
-1.2355 |
0.0000 |
|
-1.2428 |
0.0000 |
-0.0123 |
| C2 |
0.0000 |
0.0610 |
0.0000 |
|
0.0607 |
0.0000 |
-0.0060 |
| N3 |
0.0330 |
1.2721 |
0.0000 |
|
1.2692 |
0.0000 |
-0.0925 |
| H4 |
-0.1868 |
-1.7690 |
0.9292 |
|
-1.7788 |
0.9292 |
-0.0116 |
| H5 |
-0.1868 |
-1.7690 |
-0.9292 |
|
-1.7788 |
-0.9292 |
-0.0116 |
| H6 |
0.9509 |
1.6801 |
0.0000 |
|
1.7656 |
0.0000 |
0.7808 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
H4 |
H5 |
H6 |
| C1 |
|
1.3035 |
2.5133 |
1.0727 |
1.0727 |
3.1112 |
| C2 |
1.3035 |
|
1.2116 |
2.0609 |
2.0609 |
1.8777 |
| N3 |
2.5133 |
1.2116 |
| 3.1875 |
3.1875 |
1.0045 |
| H4 |
1.0727 |
2.0609 |
3.1875 |
| 1.8584 |
3.7489 |
| H5 |
1.0727 |
2.0609 |
3.1875 |
1.8584 |
| 3.7489 |
| H6 |
3.1112 |
1.8777 |
1.0045 |
3.7489 |
3.7489 |
|
Maximum atom distance is 3.7489Å
between atoms H4 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N3 |
175.629 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H4 |
119.978 |
|
C2 |
C1 |
H5 |
119.978 |
|
C2 |
N3 |
H6 |
115.523 |
|
H4 |
C1 |
H5 |
120.044 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.