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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
QCISD/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0504 |
0.7057 |
0.0000 |
|
0.7075 |
0.0000 |
0.0082 |
| N2 |
0.0504 |
-0.7600 |
0.0000 |
|
-0.7556 |
0.0000 |
0.0957 |
| H3 |
-0.9467 |
1.1806 |
0.0000 |
|
1.1219 |
0.0000 |
-1.0155 |
| H4 |
0.5935 |
1.0623 |
0.8832 |
|
1.0959 |
0.8832 |
0.5289 |
| H5 |
0.5935 |
1.0623 |
-0.8832 |
|
1.0959 |
-0.8832 |
0.5289 |
| H6 |
-0.4478 |
-1.1099 |
-0.8164 |
|
-1.1347 |
-0.8164 |
-0.3807 |
| H7 |
-0.4478 |
-1.1099 |
0.8164 |
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-1.1347 |
0.8164 |
-0.3807 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
H3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
|
1.4657 |
1.1044 |
1.0964 |
1.0964 |
2.0522 |
2.0522 |
| N2 |
1.4657 |
| 2.1817 |
2.0966 |
2.0966 |
1.0185 |
1.0185 |
| H3 |
1.1044 |
2.1817 |
| 1.7794 |
1.7794 |
2.4823 |
2.4823 |
| H4 |
1.0964 |
2.0966 |
1.7794 |
| 1.7664 |
2.9482 |
2.4099 |
| H5 |
1.0964 |
2.0966 |
1.7794 |
1.7664 |
| 2.4099 |
2.9482 |
| H6 |
2.0522 |
1.0185 |
2.4823 |
2.9482 |
2.4099 |
| 1.6328 |
| H7 |
2.0522 |
1.0185 |
2.4823 |
2.4099 |
2.9482 |
1.6328 |
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Maximum atom distance is 2.9482Å
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 |
110.099 |
|
C1 |
N2 |
H7 |
110.099 |
|
N2 |
C1 |
H3 |
115.465 |
|
N2 |
C1 |
H4 |
108.981 |
|
N2 |
C1 |
H5 |
108.981 |
|
H3 |
C1 |
H4 |
107.899 |
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H3 |
C1 |
H5 |
107.899 |
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H4 |
C1 |
H5 |
107.323 |
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H6 |
N2 |
H7 |
106.565 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.