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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=
CCSD/Def2TZVPP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0630 |
0.7870 |
0.0000 |
|
0.7782 |
0.1333 |
0.0000 |
| N2 |
0.0630 |
-0.5246 |
0.0000 |
|
-0.5282 |
0.0157 |
0.0000 |
| H3 |
-1.0010 |
1.0861 |
0.0000 |
|
1.1715 |
-0.8996 |
0.0000 |
| H4 |
-0.7579 |
-1.1167 |
0.0000 |
|
-1.0442 |
-0.8549 |
0.0000 |
| H5 |
0.9400 |
-1.0191 |
0.0000 |
|
-1.0993 |
0.8449 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
H3 |
H4 |
H5 |
| C1 |
|
1.3116 |
1.1052 |
2.0731 |
2.0078 |
| N2 |
1.3116 |
| 1.9304 |
1.0121 |
1.0068 |
| H3 |
1.1052 |
1.9304 |
| 2.2161 |
2.8634 |
| H4 |
2.0731 |
1.0121 |
2.2161 |
| 1.7006 |
| H5 |
2.0078 |
1.0068 |
2.8634 |
1.7006 |
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Maximum atom distance is 2.8634Å
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 |
125.800 |
|
C1 |
N2 |
H5 |
119.415 |
|
N2 |
C1 |
H3 |
105.702 |
|
H4 |
N2 |
H5 |
114.785 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.