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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 NH2CN (cyanamide)
1A1 C2V
1910171554
InChI=1S/CH2N2/c2-1-3/h2H2 INChIKey=XZMCDFZZKTWFGF-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 |
0.2186 |
|
0.2186 |
0.0000 |
0.0000 |
N2 |
0.0000 |
0.0000 |
1.4065 |
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1.4065 |
0.0000 |
0.0000 |
N3 |
0.0000 |
0.0000 |
-1.1258 |
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-1.1258 |
0.0000 |
0.0000 |
H4 |
0.0000 |
0.8703 |
-1.6383 |
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-1.6383 |
0.8703 |
0.0000 |
H5 |
0.0000 |
-0.8703 |
-1.6383 |
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-1.6383 |
-0.8703 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
N2 |
N3 |
H4 |
H5 |
C1 |
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1.1879 |
1.3445 |
2.0507 |
2.0507 |
N2 |
1.1879 |
| 2.5323 |
3.1667 |
3.1667 |
N3 |
1.3445 |
2.5323 |
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1.0100 |
1.0100 |
H4 |
2.0507 |
3.1667 |
1.0100 |
| 1.7407 |
H5 |
2.0507 |
3.1667 |
1.0100 |
1.7407 |
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Maximum atom distance is 3.1667Å
between atoms N2 and H4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N2 |
C1 |
N3 |
180.000 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N3 |
H4 |
120.489 |
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C1 |
N3 |
H5 |
120.489 |
H4 |
N3 |
H5 |
119.022 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.