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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
B2PLYP=FULL/6-31+G**
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.0000 |
0.2184 |
|
0.2184 |
0.0000 |
0.0000 |
N2 |
0.0000 |
0.0000 |
1.3922 |
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1.3922 |
0.0000 |
0.0000 |
N3 |
0.0000 |
0.0000 |
-1.1153 |
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-1.1153 |
0.0000 |
0.0000 |
H4 |
0.0000 |
0.8664 |
-1.6240 |
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-1.6240 |
0.8664 |
0.0000 |
H5 |
0.0000 |
-0.8664 |
-1.6240 |
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-1.6240 |
-0.8664 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
N2 |
N3 |
H4 |
H5 |
C1 |
|
1.1738 |
1.3337 |
2.0360 |
2.0360 |
N2 |
1.1738 |
| 2.5075 |
3.1382 |
3.1382 |
N3 |
1.3337 |
2.5075 |
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1.0047 |
1.0047 |
H4 |
2.0360 |
3.1382 |
1.0047 |
| 1.7328 |
H5 |
2.0360 |
3.1382 |
1.0047 |
1.7328 |
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Maximum atom distance is 3.1382Å
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 |
120.420 |
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C1 |
N3 |
H5 |
120.420 |
H4 |
N3 |
H5 |
119.161 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.