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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
BLYP/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0518 |
0.7115 |
0.0000 |
|
-0.0031 |
0.0517 |
0.7115 |
| N2 |
0.0518 |
-0.7677 |
0.0000 |
|
-0.0031 |
0.0517 |
-0.7677 |
| H3 |
-0.9449 |
1.1894 |
0.0000 |
|
0.0571 |
-0.9431 |
1.1894 |
| H4 |
0.5957 |
1.0700 |
0.8826 |
|
0.8450 |
0.6479 |
1.0700 |
| H5 |
0.5957 |
1.0700 |
-0.8826 |
|
-0.9169 |
0.5413 |
1.0700 |
| H6 |
-0.4596 |
-1.1124 |
-0.8144 |
|
-0.7851 |
-0.5080 |
-1.1124 |
| H7 |
-0.4596 |
-1.1124 |
0.8144 |
|
0.8406 |
-0.4096 |
-1.1124 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
H3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
|
1.4792 |
1.1053 |
1.0969 |
1.0969 |
2.0619 |
2.0619 |
| N2 |
1.4792 |
| 2.1962 |
2.1099 |
2.1099 |
1.0215 |
1.0215 |
| H3 |
1.1053 |
2.1962 |
| 1.7794 |
1.7794 |
2.4894 |
2.4894 |
| H4 |
1.0969 |
2.1099 |
1.7794 |
| 1.7651 |
2.9591 |
2.4251 |
| H5 |
1.0969 |
2.1099 |
1.7794 |
1.7651 |
| 2.4251 |
2.9591 |
| H6 |
2.0619 |
1.0215 |
2.4894 |
2.9591 |
2.4251 |
| 1.6287 |
| H7 |
2.0619 |
1.0215 |
2.4894 |
2.4251 |
2.9591 |
1.6287 |
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Maximum atom distance is 2.9591Å
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 |
109.725 |
|
C1 |
N2 |
H7 |
109.725 |
|
N2 |
C1 |
H3 |
115.620 |
|
N2 |
C1 |
H4 |
109.076 |
|
N2 |
C1 |
H5 |
109.076 |
|
H3 |
C1 |
H4 |
107.805 |
|
H3 |
C1 |
H5 |
107.805 |
|
H4 |
C1 |
H5 |
107.136 |
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H6 |
N2 |
H7 |
105.723 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.