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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 CH3NH3 (methyl ammonium radical)
2A1 C3V
1910171554
InChI=1S/CH6N/c1-2/h1-2H3 INChIKey=LRGWETHRDQOAES-UHFFFAOYSA-N
HF/6-311G*
Point group is C3v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.0000 |
-0.7885 |
|
0.0000 |
0.7885 |
-0.0000 |
N2 |
0.0000 |
0.0000 |
0.6978 |
|
0.0000 |
-0.6978 |
0.0000 |
H3 |
0.0000 |
-1.0231 |
-1.1298 |
|
-1.0231 |
1.1298 |
-0.0000 |
H4 |
-0.8861 |
0.5116 |
-1.1298 |
|
0.5116 |
1.1298 |
0.8861 |
H5 |
0.8861 |
0.5116 |
-1.1298 |
|
0.5116 |
1.1298 |
-0.8861 |
H6 |
0.0000 |
0.9643 |
1.0787 |
|
0.9643 |
-1.0787 |
0.0000 |
H7 |
-0.8351 |
-0.4822 |
1.0787 |
|
-0.4822 |
-1.0787 |
0.8351 |
H8 |
0.8351 |
-0.4822 |
1.0787 |
|
-0.4822 |
-1.0787 |
-0.8351 |
Atom - Atom Distances (Å)
|
C1 |
N2 |
H3 |
H4 |
H5 |
H6 |
H7 |
H8 |
C1 |
|
1.4863 |
1.0785 |
1.0785 |
1.0785 |
2.1015 |
2.1015 |
2.1015 |
N2 |
1.4863 |
| 2.0944 |
2.0944 |
2.0944 |
1.0368 |
1.0368 |
1.0368 |
H3 |
1.0785 |
2.0944 |
| 1.7721 |
1.7721 |
2.9710 |
2.4223 |
2.4223 |
H4 |
1.0785 |
2.0944 |
1.7721 |
| 1.7721 |
2.4223 |
2.4223 |
2.9710 |
H5 |
1.0785 |
2.0944 |
1.7721 |
1.7721 |
| 2.4223 |
2.9710 |
2.4223 |
H6 |
2.1015 |
1.0368 |
2.9710 |
2.4223 |
2.4223 |
| 1.6702 |
1.6702 |
H7 |
2.1015 |
1.0368 |
2.4223 |
2.4223 |
2.9710 |
1.6702 |
| 1.6702 |
H8 |
2.1015 |
1.0368 |
2.4223 |
2.9710 |
2.4223 |
1.6702 |
1.6702 |
|
Maximum atom distance is 2.9710Å
between atoms H3 and H6.
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 |
H6 |
111.554 |
|
C1 |
N2 |
H7 |
111.554 |
C1 |
N2 |
H8 |
111.554 |
|
N2 |
C1 |
H3 |
108.447 |
N2 |
C1 |
H4 |
108.447 |
|
N2 |
C1 |
H5 |
108.447 |
H3 |
C1 |
H4 |
110.476 |
|
H3 |
C1 |
H5 |
110.476 |
H4 |
C1 |
H5 |
110.476 |
|
H6 |
N2 |
H7 |
107.310 |
H6 |
N2 |
H8 |
107.310 |
|
H7 |
N2 |
H8 |
107.310 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.