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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=
PBE1PBE/aug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0627 |
0.7820 |
0.0000 |
|
0.7845 |
-0.0068 |
0.0000 |
| N2 |
0.0627 |
-0.5209 |
0.0000 |
|
-0.5133 |
0.1085 |
0.0000 |
| H3 |
-0.9992 |
1.0943 |
0.0000 |
|
1.0015 |
-1.0922 |
0.0000 |
| H4 |
-0.7580 |
-1.1224 |
0.0000 |
|
-1.1851 |
-0.6557 |
0.0000 |
| H5 |
0.9426 |
-1.0179 |
0.0000 |
|
-0.9304 |
1.0290 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
H3 |
H4 |
H5 |
| C1 |
|
1.3029 |
1.1069 |
2.0737 |
2.0034 |
| N2 |
1.3029 |
| 1.9330 |
1.0175 |
1.0106 |
| H3 |
1.1069 |
1.9330 |
| 2.2297 |
2.8691 |
| H4 |
2.0737 |
1.0175 |
2.2297 |
| 1.7038 |
| H5 |
2.0034 |
1.0106 |
2.8691 |
1.7038 |
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Maximum atom distance is 2.8691Å
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 |
126.239 |
|
C1 |
N2 |
H5 |
119.459 |
|
N2 |
C1 |
H3 |
106.387 |
|
H4 |
N2 |
H5 |
114.302 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.