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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 CHNH2 (aminomethylene)
1A' CS
1910171554
InChI=1S/CH3N/c1-2/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 |
0.0629 |
0.7947 |
0.0000 |
|
0.7859 |
0.1334 |
0.0000 |
| N2 |
0.0629 |
-0.5258 |
0.0000 |
|
-0.5293 |
0.0159 |
0.0000 |
| H3 |
-1.0145 |
1.0964 |
0.0000 |
|
1.1823 |
-0.9129 |
0.0000 |
| H4 |
-0.7573 |
-1.1571 |
0.0000 |
|
-1.0851 |
-0.8573 |
0.0000 |
| H5 |
0.9541 |
-1.0268 |
0.0000 |
|
-1.1076 |
0.8589 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
H3 |
H4 |
H5 |
| C1 |
|
1.3205 |
1.1189 |
2.1171 |
2.0278 |
| N2 |
1.3205 |
| 1.9474 |
1.0350 |
1.0224 |
| H3 |
1.1189 |
1.9474 |
| 2.2681 |
2.8954 |
| H4 |
2.1171 |
1.0350 |
2.2681 |
| 1.7164 |
| H5 |
2.0278 |
1.0224 |
2.8954 |
1.7164 |
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Maximum atom distance is 2.8954Å
between atoms H3 and H5.
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 |
H4 |
127.582 |
|
C1 |
N2 |
H5 |
119.343 |
|
N2 |
C1 |
H3 |
105.642 |
|
H4 |
N2 |
H5 |
113.075 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.