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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=
B2PLYP=FULLultrafine/6-31G*
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0623 |
0.7930 |
0.0000 |
|
0.7844 |
0.1322 |
0.0000 |
N2 |
0.0623 |
-0.5249 |
0.0000 |
|
-0.5284 |
0.0156 |
0.0000 |
H3 |
-1.0091 |
1.0839 |
0.0000 |
|
1.1689 |
-0.9093 |
0.0000 |
H4 |
-0.7489 |
-1.1476 |
0.0000 |
|
-1.0769 |
-0.8475 |
0.0000 |
H5 |
0.9482 |
-1.0197 |
0.0000 |
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-1.0996 |
0.8542 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
N2 |
H3 |
H4 |
H5 |
C1 |
|
1.3179 |
1.1102 |
2.1033 |
2.0176 |
N2 |
1.3179 |
| 1.9329 |
1.0227 |
1.0147 |
H3 |
1.1102 |
1.9329 |
| 2.2466 |
2.8733 |
H4 |
2.1033 |
1.0227 |
2.2466 |
| 1.7019 |
H5 |
2.0176 |
1.0147 |
2.8733 |
1.7019 |
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Maximum atom distance is 2.8733Å
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 |
127.511 |
|
C1 |
N2 |
H5 |
119.185 |
N2 |
C1 |
H3 |
105.190 |
|
H4 |
N2 |
H5 |
113.304 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.