|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for CHNH2 (aminomethylene)
1A' CS
1910171554
InChI=1S/CH3N/c1-2/h1H,2H2 INChIKey=
QCISD(T)=FULL/6-311+G(3df,2p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0629 |
0.7886 |
0.0000 |
|
0.7911 |
-0.0055 |
0.0000 |
| N2 |
0.0629 |
-0.5257 |
0.0000 |
|
-0.5183 |
0.1081 |
0.0000 |
| H3 |
-1.0015 |
1.0910 |
0.0000 |
|
1.0004 |
-1.0920 |
0.0000 |
| H4 |
-0.7592 |
-1.1219 |
0.0000 |
|
-1.1833 |
-0.6594 |
0.0000 |
| H5 |
0.9426 |
-1.0208 |
0.0000 |
|
-0.9356 |
1.0273 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
H3 |
H4 |
H5 |
| C1 |
|
1.3142 |
1.1065 |
2.0799 |
2.0119 |
| N2 |
1.3142 |
| 1.9356 |
1.0156 |
1.0095 |
| H3 |
1.1065 |
1.9356 |
| 2.2262 |
2.8705 |
| H4 |
2.0799 |
1.0156 |
2.2262 |
| 1.7048 |
| H5 |
2.0119 |
1.0095 |
2.8705 |
1.7048 |
|
Maximum atom distance is 2.8705Å
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 |
125.951 |
|
C1 |
N2 |
H5 |
119.375 |
|
N2 |
C1 |
H3 |
105.864 |
|
H4 |
N2 |
H5 |
114.674 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.