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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=
CISD/Def2TZVPP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0627 |
0.7828 |
0.0000 |
|
0.7853 |
-0.0062 |
0.0000 |
| N2 |
0.0627 |
-0.5227 |
0.0000 |
|
-0.5152 |
0.1082 |
0.0000 |
| H3 |
-0.9938 |
1.0864 |
0.0000 |
|
0.9952 |
-1.0851 |
0.0000 |
| H4 |
-0.7558 |
-1.1088 |
0.0000 |
|
-1.1707 |
-0.6558 |
0.0000 |
| H5 |
0.9351 |
-1.0157 |
0.0000 |
|
-0.9299 |
1.0204 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
H3 |
H4 |
H5 |
| C1 |
|
1.3056 |
1.0992 |
2.0611 |
1.9990 |
| N2 |
1.3056 |
| 1.9250 |
1.0066 |
1.0020 |
| H3 |
1.0992 |
1.9250 |
| 2.2081 |
2.8530 |
| H4 |
2.0611 |
1.0066 |
2.2081 |
| 1.6934 |
| H5 |
1.9990 |
1.0020 |
2.8530 |
1.6934 |
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Maximum atom distance is 2.8530Å
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 |
125.606 |
|
C1 |
N2 |
H5 |
119.469 |
|
N2 |
C1 |
H3 |
106.034 |
|
H4 |
N2 |
H5 |
114.925 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.