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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 HNCCNH (Ethenediimine)
1AG C2H
1910171554
InChI=1S/C2H2N2/c3-1-2-4/h3-4H INChIKey=RUTRGUOJQDNDCQ-UHFFFAOYSA-N
QCISD/6-31G
Point group is C2h
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.3101 |
-0.5880 |
0.0000 |
|
-0.6426 |
0.1700 |
0.0000 |
C2 |
-0.3101 |
0.5880 |
0.0000 |
|
0.6426 |
-0.1700 |
0.0000 |
N3 |
0.3101 |
-1.8626 |
0.0000 |
|
-1.8846 |
-0.1167 |
0.0000 |
N4 |
-0.3101 |
1.8626 |
0.0000 |
|
1.8846 |
0.1167 |
0.0000 |
H5 |
1.2447 |
-2.3028 |
0.0000 |
|
-2.5237 |
0.6950 |
0.0000 |
H6 |
-1.2447 |
2.3028 |
0.0000 |
|
2.5237 |
-0.6950 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
C1 |
|
1.3295 |
1.2746 |
2.5278 |
1.9529 |
3.2823 |
C2 |
1.3295 |
| 2.5278 |
1.2746 |
3.2823 |
1.9529 |
N3 |
1.2746 |
2.5278 |
| 3.7764 |
1.0330 |
4.4460 |
N4 |
2.5278 |
1.2746 |
3.7764 |
| 4.4460 |
1.0330 |
H5 |
1.9529 |
3.2823 |
1.0330 |
4.4460 |
| 5.2352 |
H6 |
3.2823 |
1.9529 |
4.4460 |
1.0330 |
5.2352 |
|
Maximum atom distance is 5.2352Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
N4 |
152.189 |
|
C2 |
C1 |
N3 |
152.189 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N3 |
H5 |
115.222 |
|
C2 |
N4 |
H6 |
115.222 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.