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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
B97D3/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0517 |
0.7061 |
0.0000 |
|
0.7079 |
0.0000 |
0.0099 |
| N2 |
0.0517 |
-0.7631 |
0.0000 |
|
-0.7587 |
0.0000 |
0.0968 |
| H3 |
-0.9439 |
1.1830 |
0.0000 |
|
1.1251 |
0.0000 |
-1.0122 |
| H4 |
0.5939 |
1.0660 |
0.8810 |
|
1.0993 |
0.8810 |
0.5298 |
| H5 |
0.5939 |
1.0660 |
-0.8810 |
|
1.0993 |
-0.8810 |
0.5298 |
| H6 |
-0.4583 |
-1.1049 |
-0.8103 |
|
-1.1301 |
-0.8103 |
-0.3921 |
| H7 |
-0.4583 |
-1.1049 |
0.8103 |
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-1.1301 |
0.8103 |
-0.3921 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
H3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
|
1.4692 |
1.1039 |
1.0953 |
1.0953 |
2.0485 |
2.0485 |
| N2 |
1.4692 |
| 2.1860 |
2.1014 |
2.1014 |
1.0166 |
1.0166 |
| H3 |
1.1039 |
2.1860 |
| 1.7761 |
1.7761 |
2.4753 |
2.4753 |
| H4 |
1.0953 |
2.1014 |
1.7761 |
| 1.7620 |
2.9463 |
2.4136 |
| H5 |
1.0953 |
2.1014 |
1.7761 |
1.7620 |
| 2.4136 |
2.9463 |
| H6 |
2.0485 |
1.0166 |
2.4753 |
2.9463 |
2.4136 |
| 1.6205 |
| H7 |
2.0485 |
1.0166 |
2.4753 |
2.4136 |
2.9463 |
1.6205 |
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Maximum atom distance is 2.9463Å
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 |
109.648 |
|
C1 |
N2 |
H7 |
109.648 |
|
N2 |
C1 |
H3 |
115.596 |
|
N2 |
C1 |
H4 |
109.185 |
|
N2 |
C1 |
H5 |
109.185 |
|
H3 |
C1 |
H4 |
107.726 |
|
H3 |
C1 |
H5 |
107.726 |
|
H4 |
C1 |
H5 |
107.093 |
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H6 |
N2 |
H7 |
105.695 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.