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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
B1B95/6-31G**
Point group is C3v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.0000 |
-0.7932 |
|
-0.7932 |
0.0000 |
0.0000 |
N2 |
0.0000 |
0.0000 |
0.7080 |
|
0.7080 |
0.0000 |
0.0000 |
H3 |
0.0000 |
-1.0375 |
-1.1246 |
|
-1.1246 |
-1.0375 |
0.0000 |
H4 |
-0.8985 |
0.5188 |
-1.1246 |
|
-1.1246 |
0.5188 |
-0.8985 |
H5 |
0.8985 |
0.5188 |
-1.1246 |
|
-1.1246 |
0.5188 |
0.8985 |
H6 |
0.0000 |
1.0341 |
1.0589 |
|
1.0589 |
1.0341 |
0.0000 |
H7 |
-0.8955 |
-0.5170 |
1.0589 |
|
1.0589 |
-0.5170 |
-0.8955 |
H8 |
0.8955 |
-0.5170 |
1.0589 |
|
1.0589 |
-0.5170 |
0.8955 |
Atom - Atom Distances (Å)
|
C1 |
N2 |
H3 |
H4 |
H5 |
H6 |
H7 |
H8 |
C1 |
|
1.5012 |
1.0892 |
1.0892 |
1.0892 |
2.1212 |
2.1212 |
2.1212 |
N2 |
1.5012 |
| 2.1059 |
2.1059 |
2.1059 |
1.0920 |
1.0920 |
1.0920 |
H3 |
1.0892 |
2.1059 |
| 1.7971 |
1.7971 |
3.0099 |
2.4167 |
2.4167 |
H4 |
1.0892 |
2.1059 |
1.7971 |
| 1.7971 |
2.4167 |
2.4167 |
3.0099 |
H5 |
1.0892 |
2.1059 |
1.7971 |
1.7971 |
| 2.4167 |
3.0099 |
2.4167 |
H6 |
2.1212 |
1.0920 |
3.0099 |
2.4167 |
2.4167 |
| 1.7911 |
1.7911 |
H7 |
2.1212 |
1.0920 |
2.4167 |
2.4167 |
3.0099 |
1.7911 |
| 1.7911 |
H8 |
2.1212 |
1.0920 |
2.4167 |
3.0099 |
2.4167 |
1.7911 |
1.7911 |
|
Maximum atom distance is 3.0099Å
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 |
108.743 |
|
C1 |
N2 |
H7 |
108.743 |
C1 |
N2 |
H8 |
108.743 |
|
N2 |
C1 |
H3 |
107.715 |
N2 |
C1 |
H4 |
107.715 |
|
N2 |
C1 |
H5 |
107.715 |
H3 |
C1 |
H4 |
111.169 |
|
H3 |
C1 |
H5 |
111.169 |
H4 |
C1 |
H5 |
111.169 |
|
H6 |
N2 |
H7 |
110.190 |
H6 |
N2 |
H8 |
110.190 |
|
H7 |
N2 |
H8 |
110.190 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.