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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=
MP4=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 |
0.7883 |
0.0000 |
|
0.7795 |
0.1332 |
0.0000 |
| N2 |
0.0629 |
-0.5253 |
0.0000 |
|
-0.5288 |
0.0156 |
0.0000 |
| H3 |
-1.0018 |
1.0893 |
0.0000 |
|
1.1746 |
-0.9002 |
0.0000 |
| H4 |
-0.7592 |
-1.1216 |
0.0000 |
|
-1.0491 |
-0.8566 |
0.0000 |
| H5 |
0.9431 |
-1.0202 |
0.0000 |
|
-1.1005 |
0.8480 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
H3 |
H4 |
H5 |
| C1 |
|
1.3136 |
1.1064 |
2.0793 |
2.0113 |
| N2 |
1.3136 |
| 1.9340 |
1.0156 |
1.0098 |
| H3 |
1.1064 |
1.9340 |
| 2.2242 |
2.8692 |
| H4 |
2.0793 |
1.0156 |
2.2242 |
| 1.7053 |
| H5 |
2.0113 |
1.0098 |
2.8692 |
1.7053 |
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Maximum atom distance is 2.8692Å
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 |
125.954 |
|
C1 |
N2 |
H5 |
119.347 |
|
N2 |
C1 |
H3 |
105.787 |
|
H4 |
N2 |
H5 |
114.698 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.