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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for CH3NH2 (methyl amine)
1A' CS
1910171554
InChI=1S/CH5N/c1-2/h2H2,1H3 INChIKey=BAVYZALUXZFZLV-UHFFFAOYSA-N
MP2/3-21G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0466 |
0.7233 |
0.0000 |
|
-0.0026 |
0.0466 |
0.7233 |
| N2 |
0.0466 |
-0.7716 |
0.0000 |
|
-0.0026 |
0.0466 |
-0.7716 |
| H3 |
-0.9474 |
1.2008 |
0.0000 |
|
0.0537 |
-0.9458 |
1.2008 |
| H4 |
0.5899 |
1.0690 |
0.8838 |
|
0.8489 |
0.6390 |
1.0690 |
| H5 |
0.5899 |
1.0690 |
-0.8838 |
|
-0.9158 |
0.5388 |
1.0690 |
| H6 |
-0.4193 |
-1.1387 |
-0.8324 |
|
-0.8073 |
-0.4659 |
-1.1387 |
| H7 |
-0.4193 |
-1.1387 |
0.8324 |
|
0.8548 |
-0.3715 |
-1.1387 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
H3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
|
1.4949 |
1.1027 |
1.0935 |
1.0935 |
2.0921 |
2.0921 |
| N2 |
1.4949 |
| 2.2087 |
2.1128 |
2.1128 |
1.0221 |
1.0221 |
| H3 |
1.1027 |
2.2087 |
| 1.7781 |
1.7781 |
2.5386 |
2.5386 |
| H4 |
1.0935 |
2.1128 |
1.7781 |
| 1.7676 |
2.9729 |
2.4280 |
| H5 |
1.0935 |
2.1128 |
1.7781 |
1.7676 |
| 2.4280 |
2.9729 |
| H6 |
2.0921 |
1.0221 |
2.5386 |
2.9729 |
2.4280 |
| 1.6648 |
| H7 |
2.0921 |
1.0221 |
2.5386 |
2.4280 |
2.9729 |
1.6648 |
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Maximum atom distance is 2.9729Å
between atoms H4 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 |
111.047 |
|
C1 |
N2 |
H7 |
111.047 |
|
N2 |
C1 |
H3 |
115.657 |
|
N2 |
C1 |
H4 |
108.433 |
|
N2 |
C1 |
H5 |
108.433 |
|
H3 |
C1 |
H4 |
108.114 |
|
H3 |
C1 |
H5 |
108.114 |
|
H4 |
C1 |
H5 |
107.845 |
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H6 |
N2 |
H7 |
109.049 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.