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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/daug-cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0636 |
0.7919 |
0.0000 |
|
0.7944 |
-0.0059 |
0.0000 |
| N2 |
0.0636 |
-0.5286 |
0.0000 |
|
-0.5210 |
0.1096 |
0.0000 |
| H3 |
-1.0097 |
1.0938 |
0.0000 |
|
1.0012 |
-1.1015 |
0.0000 |
| H4 |
-0.7616 |
-1.1201 |
0.0000 |
|
-1.1825 |
-0.6607 |
0.0000 |
| H5 |
0.9441 |
-1.0243 |
0.0000 |
|
-0.9377 |
1.0302 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
H3 |
H4 |
H5 |
| C1 |
|
1.3205 |
1.1150 |
2.0825 |
2.0183 |
| N2 |
1.3205 |
| 1.9453 |
1.0153 |
1.0104 |
| H3 |
1.1150 |
1.9453 |
| 2.2278 |
2.8816 |
| H4 |
2.0825 |
1.0153 |
2.2278 |
| 1.7084 |
| H5 |
2.0183 |
1.0104 |
2.8816 |
1.7084 |
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Maximum atom distance is 2.8816Å
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 |
125.631 |
|
C1 |
N2 |
H5 |
119.376 |
|
N2 |
C1 |
H3 |
105.713 |
|
H4 |
N2 |
H5 |
114.993 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.