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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
PBE1PBE/6-311G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0000 |
0.6461 |
0.0000 |
|
0.6350 |
-0.1192 |
0.0000 |
| N2 |
-0.0000 |
-0.5839 |
0.0000 |
|
-0.5739 |
0.1077 |
0.0000 |
| H3 |
0.9019 |
1.2730 |
0.0000 |
|
1.4175 |
0.6517 |
0.0000 |
| H4 |
-0.9018 |
-1.0622 |
0.0000 |
|
-1.2103 |
-0.6905 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
H3 |
H4 |
| C1 |
|
1.2301 |
1.0983 |
1.9317 |
| N2 |
1.2301 |
| 2.0644 |
1.0208 |
| H3 |
1.0983 |
2.0644 |
| 2.9506 |
| H4 |
1.9317 |
1.0208 |
2.9506 |
|
Maximum atom distance is 2.9506Å
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 |
117.937 |
|
H3 |
C1 |
N2 |
124.800 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.