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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=
QCISD(T)/Def2TZVPP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0631 |
0.7906 |
0.0000 |
|
0.7931 |
-0.0056 |
0.0000 |
| N2 |
0.0631 |
-0.5266 |
0.0000 |
|
-0.5191 |
0.1085 |
0.0000 |
| H3 |
-1.0051 |
1.0852 |
0.0000 |
|
0.9941 |
-1.0953 |
0.0000 |
| H4 |
-0.7589 |
-1.1227 |
0.0000 |
|
-1.1842 |
-0.6588 |
0.0000 |
| H5 |
0.9436 |
-1.0200 |
0.0000 |
|
-0.9344 |
1.0284 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
H3 |
H4 |
H5 |
| C1 |
|
1.3172 |
1.1081 |
2.0824 |
2.0133 |
| N2 |
1.3172 |
| 1.9337 |
1.0154 |
1.0093 |
| H3 |
1.1081 |
1.9337 |
| 2.2216 |
2.8687 |
| H4 |
2.0824 |
1.0154 |
2.2216 |
| 1.7056 |
| H5 |
2.0133 |
1.0093 |
2.8687 |
1.7056 |
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Maximum atom distance is 2.8687Å
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 |
125.949 |
|
C1 |
N2 |
H5 |
119.264 |
|
N2 |
C1 |
H3 |
105.420 |
|
H4 |
N2 |
H5 |
114.787 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.