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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=
BLYP/Def2TZVPP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0628 |
0.7907 |
0.0000 |
|
0.7818 |
0.1334 |
0.0000 |
| N2 |
0.0628 |
-0.5247 |
0.0000 |
|
-0.5282 |
0.0154 |
0.0000 |
| H3 |
-1.0062 |
1.1033 |
0.0000 |
|
1.1891 |
-0.9032 |
0.0000 |
| H4 |
-0.7598 |
-1.1463 |
0.0000 |
|
-1.0735 |
-0.8596 |
0.0000 |
| H5 |
0.9502 |
-1.0279 |
0.0000 |
|
-1.1090 |
0.8542 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
H3 |
H4 |
H5 |
| C1 |
|
1.3154 |
1.1137 |
2.1043 |
2.0235 |
| N2 |
1.3154 |
| 1.9475 |
1.0310 |
1.0202 |
| H3 |
1.1137 |
1.9475 |
| 2.2630 |
2.8929 |
| H4 |
2.1043 |
1.0310 |
2.2630 |
| 1.7141 |
| H5 |
2.0235 |
1.0202 |
2.8929 |
1.7141 |
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Maximum atom distance is 2.8929Å
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 |
127.073 |
|
C1 |
N2 |
H5 |
119.552 |
|
N2 |
C1 |
H3 |
106.302 |
|
H4 |
N2 |
H5 |
113.375 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.