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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 CH3NH2 (methyl amine)
1A' CS
1910171554
InChI=1S/CH5N/c1-2/h2H2,1H3 INChIKey=BAVYZALUXZFZLV-UHFFFAOYSA-N
B2PLYP/6-31G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0363 |
0.7140 |
0.0000 |
|
0.7149 |
0.0000 |
0.0047 |
| N2 |
0.0363 |
-0.7513 |
0.0000 |
|
-0.7489 |
0.0000 |
0.0695 |
| H3 |
-0.9611 |
1.1871 |
0.0000 |
|
1.1434 |
0.0000 |
-1.0127 |
| H4 |
0.5760 |
1.0737 |
0.8809 |
|
1.0981 |
0.8809 |
0.5280 |
| H5 |
0.5760 |
1.0737 |
-0.8809 |
|
1.0981 |
-0.8809 |
0.5280 |
| H6 |
-0.3316 |
-1.1799 |
-0.8388 |
|
-1.1934 |
-0.8388 |
-0.2791 |
| H7 |
-0.3316 |
-1.1799 |
0.8388 |
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-1.1934 |
0.8388 |
-0.2791 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
H3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
|
1.4653 |
1.1040 |
1.0939 |
1.0939 |
2.1037 |
2.1037 |
| N2 |
1.4653 |
| 2.1800 |
2.0971 |
2.0971 |
1.0112 |
1.0112 |
| H3 |
1.1040 |
2.1800 |
| 1.7753 |
1.7753 |
2.5889 |
2.5889 |
| H4 |
1.0939 |
2.0971 |
1.7753 |
| 1.7618 |
2.9765 |
2.4298 |
| H5 |
1.0939 |
2.0971 |
1.7753 |
1.7618 |
| 2.4298 |
2.9765 |
| H6 |
2.1037 |
1.0112 |
2.5889 |
2.9765 |
2.4298 |
| 1.6775 |
| H7 |
2.1037 |
1.0112 |
2.5889 |
2.4298 |
2.9765 |
1.6775 |
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Maximum atom distance is 2.9765Å
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 |
115.077 |
|
C1 |
N2 |
H7 |
115.077 |
|
N2 |
C1 |
H3 |
115.375 |
|
N2 |
C1 |
H4 |
109.195 |
|
N2 |
C1 |
H5 |
109.195 |
|
H3 |
C1 |
H4 |
107.751 |
|
H3 |
C1 |
H5 |
107.751 |
|
H4 |
C1 |
H5 |
107.274 |
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H6 |
N2 |
H7 |
112.085 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.