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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=
PBEPBE/STO-3G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0641 |
0.8269 |
0.0000 |
|
0.8185 |
0.1337 |
0.0000 |
| N2 |
0.0641 |
-0.5324 |
0.0000 |
|
-0.5359 |
0.0189 |
0.0000 |
| H3 |
-1.0699 |
1.0441 |
0.0000 |
|
1.1307 |
-0.9779 |
0.0000 |
| H4 |
-0.7500 |
-1.2293 |
0.0000 |
|
-1.1616 |
-0.8512 |
0.0000 |
| H5 |
0.9863 |
-1.0489 |
0.0000 |
|
-1.1285 |
0.8942 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
H3 |
H4 |
H5 |
| C1 |
|
1.3593 |
1.1546 |
2.2115 |
2.0902 |
| N2 |
1.3593 |
| 1.9420 |
1.0717 |
1.0570 |
| H3 |
1.1546 |
1.9420 |
| 2.2958 |
2.9341 |
| H4 |
2.2115 |
1.0717 |
2.2958 |
| 1.7457 |
| H5 |
2.0902 |
1.0570 |
2.9341 |
1.7457 |
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Maximum atom distance is 2.9341Å
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 |
130.564 |
|
C1 |
N2 |
H5 |
119.253 |
|
N2 |
C1 |
H3 |
100.843 |
|
H4 |
N2 |
H5 |
110.183 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.