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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=
CCSD(T)/aug-cc-pVQZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0630 |
0.7886 |
0.0000 |
|
0.7798 |
0.1334 |
0.0000 |
| N2 |
0.0630 |
-0.5259 |
0.0000 |
|
-0.5294 |
0.0157 |
0.0000 |
| H3 |
-1.0025 |
1.0891 |
0.0000 |
|
1.1744 |
-0.9010 |
0.0000 |
| H4 |
-0.7598 |
-1.1200 |
0.0000 |
|
-1.0475 |
-0.8570 |
0.0000 |
| H5 |
0.9430 |
-1.0195 |
0.0000 |
|
-1.0999 |
0.8479 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
H3 |
H4 |
H5 |
| C1 |
|
1.3145 |
1.1070 |
2.0784 |
2.0109 |
| N2 |
1.3145 |
| 1.9348 |
1.0149 |
1.0090 |
| H3 |
1.1070 |
1.9348 |
| 2.2224 |
2.8690 |
| H4 |
2.0784 |
1.0149 |
2.2224 |
| 1.7057 |
| H5 |
2.0109 |
1.0090 |
2.8690 |
1.7057 |
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Maximum atom distance is 2.8690Å
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 |
125.833 |
|
C1 |
N2 |
H5 |
119.293 |
|
N2 |
C1 |
H3 |
105.747 |
|
H4 |
N2 |
H5 |
114.874 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.