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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 CNH2 (Aminomethylidyne radical)
2B2 C2V
1910171554
InChI=1S/CH2N/c1-2/h2H2 INChIKey=OGBYLFXCCAHRHC-UHFFFAOYSA-N
B97D3/TZVP
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.0000 |
-0.8525 |
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-0.8525 |
0.0000 |
0.0000 |
N2 |
0.0000 |
0.0000 |
0.4424 |
|
0.4424 |
0.0000 |
0.0000 |
H3 |
0.0000 |
0.8598 |
1.0089 |
|
1.0089 |
0.8598 |
0.0000 |
H4 |
0.0000 |
-0.8598 |
1.0089 |
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1.0089 |
-0.8598 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
N2 |
H3 |
H4 |
C1 |
|
1.2949 |
2.0504 |
2.0504 |
N2 |
1.2949 |
|
1.0297 |
1.0297 |
H3 |
2.0504 |
1.0297 |
| 1.7196 |
H4 |
2.0504 |
1.0297 |
1.7196 |
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Maximum atom distance is 2.0504Å
between atoms C1 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 |
C1 |
N2 |
H3 |
123.380 |
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C1 |
N2 |
H4 |
123.380 |
H3 |
N2 |
H4 |
113.240 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.