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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
PBEPBEultrafine/cc-pVDZ
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3084 |
-0.5866 |
0.0000 |
|
-0.6414 |
0.1670 |
0.0000 |
| C2 |
-0.3084 |
0.5866 |
0.0000 |
|
0.6414 |
-0.1670 |
0.0000 |
| N3 |
0.3084 |
-1.8469 |
0.0000 |
|
-1.8686 |
-0.1194 |
0.0000 |
| N4 |
-0.3084 |
1.8469 |
0.0000 |
|
1.8686 |
0.1194 |
0.0000 |
| H5 |
1.2811 |
-2.2227 |
0.0000 |
|
-2.4557 |
0.7426 |
0.0000 |
| H6 |
-1.2811 |
2.2227 |
0.0000 |
|
2.4557 |
-0.7426 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
| C1 |
|
1.3255 |
1.2602 |
2.5105 |
1.9034 |
3.2278 |
| C2 |
1.3255 |
| 2.5105 |
1.2602 |
3.2278 |
1.9034 |
| N3 |
1.2602 |
2.5105 |
| 3.7449 |
1.0428 |
4.3690 |
| N4 |
2.5105 |
1.2602 |
3.7449 |
| 4.3690 |
1.0428 |
| H5 |
1.9034 |
3.2278 |
1.0428 |
4.3690 |
| 5.1310 |
| H6 |
3.2278 |
1.9034 |
4.3690 |
1.0428 |
5.1310 |
|
Maximum atom distance is 5.1310Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
152.272 |
|
C2 |
C1 |
N3 |
152.272 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H5 |
111.124 |
|
C2 |
N4 |
H6 |
111.124 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.