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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=
wB97X-D/LANL2DZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0619 |
0.8016 |
0.0000 |
|
0.7929 |
0.1329 |
0.0000 |
| N2 |
0.0619 |
-0.5378 |
0.0000 |
|
-0.5412 |
0.0139 |
0.0000 |
| H3 |
-1.0105 |
1.1261 |
0.0000 |
|
1.2115 |
-0.9065 |
0.0000 |
| H4 |
-0.7496 |
-1.1555 |
0.0000 |
|
-1.0843 |
-0.8493 |
0.0000 |
| H5 |
0.9549 |
-1.0157 |
0.0000 |
|
-1.0965 |
0.8609 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
H3 |
H4 |
H5 |
| C1 |
|
1.3394 |
1.1205 |
2.1187 |
2.0248 |
| N2 |
1.3394 |
| 1.9796 |
1.0199 |
1.0128 |
| H3 |
1.1205 |
1.9796 |
| 2.2965 |
2.9070 |
| H4 |
2.1187 |
1.0199 |
2.2965 |
| 1.7103 |
| H5 |
2.0248 |
1.0128 |
2.9070 |
1.7103 |
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Maximum atom distance is 2.9070Å
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 |
127.275 |
|
C1 |
N2 |
H5 |
118.153 |
|
N2 |
C1 |
H3 |
106.837 |
|
H4 |
N2 |
H5 |
114.572 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.