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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
B3PW91/6-311G*
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.2325 |
-0.6042 |
0.0000 |
|
-0.6363 |
0.1193 |
0.0000 |
| C2 |
-0.2325 |
0.6042 |
0.0000 |
|
0.6363 |
-0.1193 |
0.0000 |
| N3 |
0.2325 |
-1.8457 |
0.0000 |
|
-1.8573 |
-0.1055 |
0.0000 |
| N4 |
-0.2325 |
1.8457 |
0.0000 |
|
1.8573 |
0.1055 |
0.0000 |
| H5 |
1.1776 |
-2.2415 |
0.0000 |
|
-2.4177 |
0.7523 |
0.0000 |
| H6 |
-1.1776 |
2.2415 |
0.0000 |
|
2.4177 |
-0.7523 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
| C1 |
|
1.2948 |
1.2415 |
2.4936 |
1.8905 |
3.1759 |
| C2 |
1.2948 |
| 2.4936 |
1.2415 |
3.1759 |
1.8905 |
| N3 |
1.2415 |
2.4936 |
| 3.7206 |
1.0247 |
4.3236 |
| N4 |
2.4936 |
1.2415 |
3.7206 |
| 4.3236 |
1.0247 |
| H5 |
1.8905 |
3.1759 |
1.0247 |
4.3236 |
| 5.0641 |
| H6 |
3.1759 |
1.8905 |
4.3236 |
1.0247 |
5.0641 |
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Maximum atom distance is 5.0641Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
158.950 |
|
C2 |
C1 |
N3 |
158.950 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H5 |
112.725 |
|
C2 |
N4 |
H6 |
112.725 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.