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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/CEP-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0529 |
0.7151 |
0.0000 |
|
-0.0024 |
0.0528 |
0.7151 |
| N2 |
0.0529 |
-0.7709 |
0.0000 |
|
-0.0024 |
0.0528 |
-0.7709 |
| H3 |
-0.9542 |
1.1845 |
0.0000 |
|
0.0432 |
-0.9533 |
1.1845 |
| H4 |
0.6011 |
1.0654 |
0.8916 |
|
0.8635 |
0.6408 |
1.0654 |
| H5 |
0.6011 |
1.0654 |
-0.8916 |
|
-0.9179 |
0.5601 |
1.0654 |
| H6 |
-0.4675 |
-1.1048 |
-0.8175 |
|
-0.7955 |
-0.5040 |
-1.1048 |
| H7 |
-0.4675 |
-1.1048 |
0.8175 |
|
0.8378 |
-0.4300 |
-1.1048 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
H3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
|
1.4861 |
1.1111 |
1.1037 |
1.1037 |
2.0619 |
2.0619 |
| N2 |
1.4861 |
| 2.1995 |
2.1137 |
2.1137 |
1.0250 |
1.0250 |
| H3 |
1.1111 |
2.1995 |
| 1.7967 |
1.7967 |
2.4791 |
2.4791 |
| H4 |
1.1037 |
2.1137 |
1.7967 |
| 1.7833 |
2.9619 |
2.4201 |
| H5 |
1.1037 |
2.1137 |
1.7967 |
1.7833 |
| 2.4201 |
2.9619 |
| H6 |
2.0619 |
1.0250 |
2.4791 |
2.9619 |
2.4201 |
| 1.6350 |
| H7 |
2.0619 |
1.0250 |
2.4791 |
2.4201 |
2.9619 |
1.6350 |
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Maximum atom distance is 2.9619Å
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 |
109.011 |
|
C1 |
N2 |
H7 |
109.011 |
|
N2 |
C1 |
H3 |
114.986 |
|
N2 |
C1 |
H4 |
108.501 |
|
N2 |
C1 |
H5 |
108.501 |
|
H3 |
C1 |
H4 |
108.431 |
|
H3 |
C1 |
H5 |
108.431 |
|
H4 |
C1 |
H5 |
107.772 |
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H6 |
N2 |
H7 |
105.800 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.