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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 H2NN (Isodiazene)
1A1 C2V
1910171554
InChI=1S/H2N2/c1-2/h1H2/ INChIKey=
B3LYP/aug-cc-pVQZ
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
N1 |
0.0000 |
0.0000 |
-0.4561 |
|
-0.4561 |
0.0000 |
0.0000 |
N2 |
0.0000 |
0.0000 |
0.7523 |
|
0.7523 |
0.0000 |
0.0000 |
H3 |
0.0000 |
0.8661 |
-1.0365 |
|
-1.0365 |
0.8661 |
0.0000 |
H4 |
0.0000 |
-0.8661 |
-1.0365 |
|
-1.0365 |
-0.8661 |
0.0000 |
Atom - Atom Distances (Å)
|
N1 |
N2 |
H3 |
H4 |
N1 |
|
1.2084 |
1.0426 |
1.0426 |
N2 |
1.2084 |
| 1.9874 |
1.9874 |
H3 |
1.0426 |
1.9874 |
| 1.7322 |
H4 |
1.0426 |
1.9874 |
1.7322 |
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Maximum atom distance is 1.9874Å
between atoms N2 and H3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N2 |
N1 |
H3 |
123.827 |
|
N2 |
N1 |
H4 |
123.827 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.