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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=
PBE1PBE/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0627 |
0.7868 |
0.0000 |
|
0.7893 |
-0.0071 |
0.0000 |
| N2 |
0.0627 |
-0.5213 |
0.0000 |
|
-0.5137 |
0.1085 |
0.0000 |
| H3 |
-1.0112 |
1.0823 |
0.0000 |
|
0.9886 |
-1.1030 |
0.0000 |
| H4 |
-0.7484 |
-1.1373 |
0.0000 |
|
-1.1991 |
-0.6449 |
0.0000 |
| H5 |
0.9448 |
-1.0171 |
0.0000 |
|
-0.9296 |
1.0311 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
H3 |
H4 |
H5 |
| C1 |
|
1.3081 |
1.1138 |
2.0882 |
2.0081 |
| N2 |
1.3081 |
| 1.9299 |
1.0186 |
1.0120 |
| H3 |
1.1138 |
1.9299 |
| 2.2351 |
2.8694 |
| H4 |
2.0882 |
1.0186 |
2.2351 |
| 1.6975 |
| H5 |
2.0081 |
1.0120 |
2.8694 |
1.6975 |
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Maximum atom distance is 2.8694Å
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 |
127.219 |
|
C1 |
N2 |
H5 |
119.342 |
|
N2 |
C1 |
H3 |
105.383 |
|
H4 |
N2 |
H5 |
113.439 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.