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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=
B2PLYP/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0623 |
0.7933 |
0.0000 |
|
0.7957 |
-0.0079 |
0.0000 |
| N2 |
0.0623 |
-0.5251 |
0.0000 |
|
-0.5176 |
0.1084 |
0.0000 |
| H3 |
-1.0094 |
1.0838 |
0.0000 |
|
0.9906 |
-1.1010 |
0.0000 |
| H4 |
-0.7489 |
-1.1478 |
0.0000 |
|
-1.2094 |
-0.6448 |
0.0000 |
| H5 |
0.9483 |
-1.0198 |
0.0000 |
|
-0.9322 |
1.0345 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
H3 |
H4 |
H5 |
| C1 |
|
1.3183 |
1.1104 |
2.1038 |
2.0179 |
| N2 |
1.3183 |
| 1.9331 |
1.0227 |
1.0147 |
| H3 |
1.1104 |
1.9331 |
| 2.2468 |
2.8736 |
| H4 |
2.1038 |
1.0227 |
2.2468 |
| 1.7020 |
| H5 |
2.0179 |
1.0147 |
2.8736 |
1.7020 |
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Maximum atom distance is 2.8736Å
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 |
127.510 |
|
C1 |
N2 |
H5 |
119.179 |
|
N2 |
C1 |
H3 |
105.169 |
|
H4 |
N2 |
H5 |
113.311 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.