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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=
HF/6-311G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0625 |
0.7818 |
0.0000 |
|
0.7729 |
0.1329 |
0.0000 |
| N2 |
0.0625 |
-0.5241 |
0.0000 |
|
-0.5276 |
0.0150 |
0.0000 |
| H3 |
-0.9890 |
1.0962 |
0.0000 |
|
1.1810 |
-0.8860 |
0.0000 |
| H4 |
-0.7533 |
-1.1025 |
0.0000 |
|
-1.0300 |
-0.8498 |
0.0000 |
| H5 |
0.9292 |
-1.0158 |
0.0000 |
|
-1.0955 |
0.8337 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
H3 |
H4 |
H5 |
| C1 |
|
1.3058 |
1.0976 |
2.0533 |
1.9956 |
| N2 |
1.3058 |
| 1.9316 |
1.0001 |
0.9964 |
| H3 |
1.0976 |
1.9316 |
| 2.2113 |
2.8531 |
| H4 |
2.0533 |
1.0001 |
2.2113 |
| 1.6847 |
| H5 |
1.9956 |
0.9964 |
2.8531 |
1.6847 |
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Maximum atom distance is 2.8531Å
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 |
125.339 |
|
C1 |
N2 |
H5 |
119.568 |
|
N2 |
C1 |
H3 |
106.646 |
|
H4 |
N2 |
H5 |
115.093 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.