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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=
mPW1PW91/Def2TZVPP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0625 |
0.7816 |
0.0000 |
|
0.7727 |
0.1333 |
0.0000 |
| N2 |
0.0625 |
-0.5203 |
0.0000 |
|
-0.5238 |
0.0150 |
0.0000 |
| H3 |
-0.9982 |
1.0939 |
0.0000 |
|
1.1801 |
-0.8947 |
0.0000 |
| H4 |
-0.7558 |
-1.1232 |
0.0000 |
|
-1.0499 |
-0.8546 |
0.0000 |
| H5 |
0.9409 |
-1.0182 |
0.0000 |
|
-1.0994 |
0.8445 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
H3 |
H4 |
H5 |
| C1 |
|
1.3019 |
1.1057 |
2.0731 |
2.0026 |
| N2 |
1.3019 |
| 1.9315 |
1.0164 |
1.0096 |
| H3 |
1.1057 |
1.9315 |
| 2.2303 |
2.8672 |
| H4 |
2.0731 |
1.0164 |
2.2303 |
| 1.6999 |
| H5 |
2.0026 |
1.0096 |
2.8672 |
1.6999 |
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Maximum atom distance is 2.8672Å
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 |
126.380 |
|
C1 |
N2 |
H5 |
119.548 |
|
N2 |
C1 |
H3 |
106.410 |
|
H4 |
N2 |
H5 |
114.071 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.