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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 H2CN (Dihydrogen cyanide radical)
2B2 C2V
1910171554
InChI=1S/CH2N/c1-2/h1H2 INChIKey=PZIDJKOIMRBQLL-UHFFFAOYSA-N
B3LYP/SDD
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.0000 |
-0.5189 |
|
-0.5189 |
0.0000 |
0.0000 |
N2 |
0.0000 |
0.0000 |
0.7585 |
|
0.7585 |
0.0000 |
0.0000 |
H3 |
0.0000 |
0.9347 |
-1.0981 |
|
-1.0981 |
0.9347 |
0.0000 |
H4 |
0.0000 |
-0.9347 |
-1.0981 |
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-1.0981 |
-0.9347 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
N2 |
H3 |
H4 |
C1 |
|
1.2774 |
1.0996 |
1.0996 |
N2 |
1.2774 |
| 2.0786 |
2.0786 |
H3 |
1.0996 |
2.0786 |
| 1.8693 |
H4 |
1.0996 |
2.0786 |
1.8693 |
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Maximum atom distance is 2.0786Å
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 |
C1 |
H3 |
121.786 |
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N2 |
C1 |
H4 |
121.786 |
H3 |
C1 |
H4 |
116.428 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.