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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=
PBEPBEultrafine/TZVP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0628 |
0.7902 |
0.0000 |
|
0.7927 |
-0.0061 |
0.0000 |
| N2 |
0.0628 |
-0.5228 |
0.0000 |
|
-0.5154 |
0.1080 |
0.0000 |
| H3 |
-1.0133 |
1.0937 |
0.0000 |
|
1.0014 |
-1.1046 |
0.0000 |
| H4 |
-0.7569 |
-1.1520 |
0.0000 |
|
-1.2134 |
-0.6538 |
0.0000 |
| H5 |
0.9539 |
-1.0233 |
0.0000 |
|
-0.9364 |
1.0392 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
H3 |
H4 |
H5 |
| C1 |
|
1.3130 |
1.1181 |
2.1081 |
2.0206 |
| N2 |
1.3130 |
| 1.9419 |
1.0333 |
1.0220 |
| H3 |
1.1181 |
1.9419 |
| 2.2602 |
2.8898 |
| H4 |
2.1081 |
1.0333 |
2.2602 |
| 1.7156 |
| H5 |
2.0206 |
1.0220 |
2.8898 |
1.7156 |
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Maximum atom distance is 2.8898Å
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 |
127.509 |
|
C1 |
N2 |
H5 |
119.318 |
|
N2 |
C1 |
H3 |
105.747 |
|
H4 |
N2 |
H5 |
113.172 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.