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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 HCNH (methyleneazane)
2A' CS trans
1910171554
InChI=1S/CH2N/c1-2/h1-2H INChIKey=GNMFKYYLBRTFHL-UHFFFAOYSA-N
LSDA/6-311G**
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.0016 |
0.6482 |
0.0000 |
|
0.6369 |
0.1202 |
0.0000 |
N2 |
-0.0016 |
-0.5806 |
0.0000 |
|
-0.5700 |
-0.1107 |
0.0000 |
H3 |
0.9191 |
1.2662 |
0.0000 |
|
1.0710 |
1.1406 |
0.0000 |
H4 |
-0.8985 |
-1.0906 |
0.0000 |
|
-0.9024 |
-1.0874 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
N2 |
H3 |
H4 |
C1 |
|
1.2288 |
1.1089 |
1.9565 |
N2 |
1.2288 |
| 2.0636 |
1.0318 |
H3 |
1.1089 |
2.0636 |
| 2.9763 |
H4 |
1.9565 |
1.0318 |
2.9763 |
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Maximum atom distance is 2.9763Å
between atoms H3 and H4.
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 |
C1 |
N2 |
H4 |
119.621 |
|
H3 |
C1 |
N2 |
123.873 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.