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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=
CCSD/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0629 |
0.7910 |
0.0000 |
|
0.7935 |
-0.0063 |
0.0000 |
| N2 |
0.0629 |
-0.5250 |
0.0000 |
|
-0.5175 |
0.1085 |
0.0000 |
| H3 |
-1.0095 |
1.0786 |
0.0000 |
|
0.9863 |
-1.0997 |
0.0000 |
| H4 |
-0.7513 |
-1.1297 |
0.0000 |
|
-1.1909 |
-0.6498 |
0.0000 |
| H5 |
0.9424 |
-1.0199 |
0.0000 |
|
-0.9337 |
1.0278 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
H3 |
H4 |
H5 |
| C1 |
|
1.3160 |
1.1103 |
2.0861 |
2.0132 |
| N2 |
1.3160 |
| 1.9291 |
1.0142 |
1.0092 |
| H3 |
1.1103 |
1.9291 |
| 2.2233 |
2.8659 |
| H4 |
2.0861 |
1.0142 |
2.2233 |
| 1.6973 |
| H5 |
2.0132 |
1.0092 |
2.8659 |
1.6973 |
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Maximum atom distance is 2.8659Å
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 |
126.599 |
|
C1 |
N2 |
H5 |
119.365 |
|
N2 |
C1 |
H3 |
105.009 |
|
H4 |
N2 |
H5 |
114.036 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.