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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 H2CNCH (methyleneaminomethylene)
1A' CS
1910171554
InChI=1S/C2H3N/c1-3-2/h1H,2H2 INChIKey=
BLYP/6-311G**
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.1734 |
-1.1767 |
0.0000 |
|
-1.1893 |
0.0000 |
-0.0163 |
N2 |
0.0000 |
0.1027 |
0.0000 |
|
0.1014 |
0.0000 |
0.0164 |
C3 |
-0.3303 |
1.2840 |
0.0000 |
|
1.3202 |
0.0000 |
-0.1215 |
H4 |
0.2430 |
-1.7083 |
0.9474 |
|
-1.7252 |
0.9474 |
-0.0323 |
H5 |
0.2430 |
-1.7083 |
-0.9474 |
|
-1.7252 |
-0.9474 |
-0.0323 |
H6 |
0.4556 |
2.0540 |
0.0000 |
|
1.9551 |
0.0000 |
0.7771 |
Atom - Atom Distances (Å)
|
C1 |
N2 |
C3 |
H4 |
H5 |
H6 |
C1 |
|
1.2910 |
2.5117 |
1.0886 |
1.0886 |
3.2429 |
N2 |
1.2910 |
|
1.2266 |
2.0582 |
2.0582 |
2.0038 |
C3 |
2.5117 |
1.2266 |
| 3.1906 |
3.1906 |
1.1003 |
H4 |
1.0886 |
2.0582 |
3.1906 |
| 1.8948 |
3.8855 |
H5 |
1.0886 |
2.0582 |
3.1906 |
1.8948 |
| 3.8855 |
H6 |
3.2429 |
2.0038 |
1.1003 |
3.8855 |
3.8855 |
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Maximum atom distance is 3.8855Å
between atoms H4 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N2 |
C3 |
172.095 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N2 |
C1 |
H4 |
119.508 |
|
N2 |
C1 |
H5 |
119.508 |
N2 |
C3 |
H6 |
118.788 |
|
H4 |
C1 |
H5 |
120.984 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.