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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 |
0.2257 |
-0.6063 |
0.0000 |
|
-0.5383 |
0.3589 |
0.0000 |
C2 |
-0.2257 |
0.6063 |
0.0000 |
|
0.5383 |
-0.3589 |
0.0000 |
N3 |
0.2257 |
-1.8480 |
0.0000 |
|
-1.7467 |
0.6441 |
0.0000 |
N4 |
-0.2257 |
1.8480 |
0.0000 |
|
1.7467 |
-0.6441 |
0.0000 |
H5 |
1.1741 |
-2.2373 |
0.0000 |
|
-1.9078 |
1.6566 |
0.0000 |
H6 |
-1.1741 |
2.2373 |
0.0000 |
|
1.9078 |
-1.6566 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
C1 |
|
1.2938 |
1.2417 |
2.4954 |
1.8867 |
3.1694 |
C2 |
1.2938 |
| 2.4954 |
1.2417 |
3.1694 |
1.8867 |
N3 |
1.2417 |
2.4954 |
| 3.7234 |
1.0252 |
4.3184 |
N4 |
2.4954 |
1.2417 |
3.7234 |
| 4.3184 |
1.0252 |
H5 |
1.8867 |
3.1694 |
1.0252 |
4.3184 |
| 5.0532 |
H6 |
3.1694 |
1.8867 |
4.3184 |
1.0252 |
5.0532 |
|
Maximum atom distance is 5.0532Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
N4 |
159.585 |
|
C2 |
C1 |
N3 |
159.585 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N3 |
H5 |
112.316 |
|
C2 |
N4 |
H6 |
112.316 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.