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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=
B3LYPultrafine/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0624 |
0.7928 |
0.0000 |
|
0.7841 |
0.1326 |
0.0000 |
| N2 |
0.0624 |
-0.5239 |
0.0000 |
|
-0.5274 |
0.0156 |
0.0000 |
| H3 |
-1.0128 |
1.0858 |
0.0000 |
|
1.1715 |
-0.9123 |
0.0000 |
| H4 |
-0.7480 |
-1.1540 |
0.0000 |
|
-1.0829 |
-0.8476 |
0.0000 |
| H5 |
0.9498 |
-1.0212 |
0.0000 |
|
-1.1015 |
0.8553 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
H3 |
H4 |
H5 |
| C1 |
|
1.3168 |
1.1144 |
2.1087 |
2.0194 |
| N2 |
1.3168 |
| 1.9358 |
1.0265 |
1.0172 |
| H3 |
1.1144 |
1.9358 |
| 2.2554 |
2.8794 |
| H4 |
2.1087 |
1.0265 |
2.2554 |
| 1.7030 |
| H5 |
2.0194 |
1.0172 |
2.8794 |
1.7030 |
|
Maximum atom distance is 2.8794Å
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 |
127.863 |
|
C1 |
N2 |
H5 |
119.264 |
|
N2 |
C1 |
H3 |
105.242 |
|
H4 |
N2 |
H5 |
112.873 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.