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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
B3LYP/CEP-121G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0367 |
0.7205 |
0.0000 |
|
0.7214 |
0.0000 |
0.0047 |
| N2 |
0.0367 |
-0.7582 |
0.0000 |
|
-0.7558 |
0.0000 |
0.0702 |
| H3 |
-0.9670 |
1.1891 |
0.0000 |
|
1.1451 |
0.0000 |
-1.0187 |
| H4 |
0.5783 |
1.0840 |
0.8826 |
|
1.1086 |
0.8826 |
0.5297 |
| H5 |
0.5783 |
1.0840 |
-0.8826 |
|
1.1086 |
-0.8826 |
0.5297 |
| H6 |
-0.3332 |
-1.1865 |
-0.8433 |
|
-1.2001 |
-0.8433 |
-0.2803 |
| H7 |
-0.3332 |
-1.1865 |
0.8433 |
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-1.2001 |
0.8433 |
-0.2803 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
H3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
|
1.4787 |
1.1076 |
1.0975 |
1.0975 |
2.1177 |
2.1177 |
| N2 |
1.4787 |
| 2.1907 |
2.1133 |
2.1133 |
1.0156 |
1.0156 |
| H3 |
1.1076 |
2.1907 |
| 1.7827 |
1.7827 |
2.5993 |
2.5993 |
| H4 |
1.0975 |
2.1133 |
1.7827 |
| 1.7651 |
2.9941 |
2.4470 |
| H5 |
1.0975 |
2.1133 |
1.7827 |
1.7651 |
| 2.4470 |
2.9941 |
| H6 |
2.1177 |
1.0156 |
2.5993 |
2.9941 |
2.4470 |
| 1.6866 |
| H7 |
2.1177 |
1.0156 |
2.5993 |
2.4470 |
2.9941 |
1.6866 |
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Maximum atom distance is 2.9941Å
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 |
114.945 |
|
C1 |
N2 |
H7 |
114.945 |
|
N2 |
C1 |
H3 |
115.027 |
|
N2 |
C1 |
H4 |
109.345 |
|
N2 |
C1 |
H5 |
109.345 |
|
H3 |
C1 |
H4 |
107.882 |
|
H3 |
C1 |
H5 |
107.882 |
|
H4 |
C1 |
H5 |
107.062 |
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H6 |
N2 |
H7 |
112.271 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.