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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
wB97X-D/6-311G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0502 |
0.7020 |
0.0000 |
|
0.7038 |
0.0000 |
0.0091 |
| N2 |
0.0502 |
-0.7573 |
0.0000 |
|
-0.7530 |
0.0000 |
0.0944 |
| H3 |
-0.9446 |
1.1736 |
0.0000 |
|
1.1164 |
0.0000 |
-1.0116 |
| H4 |
0.5913 |
1.0636 |
0.8781 |
|
1.0963 |
0.8781 |
0.5282 |
| H5 |
0.5913 |
1.0636 |
-0.8781 |
|
1.0963 |
-0.8781 |
0.5282 |
| H6 |
-0.4455 |
-1.1060 |
-0.8113 |
|
-1.1302 |
-0.8113 |
-0.3800 |
| H7 |
-0.4455 |
-1.1060 |
0.8113 |
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-1.1302 |
0.8113 |
-0.3800 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
H3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
|
1.4593 |
1.1010 |
1.0930 |
1.0930 |
2.0428 |
2.0428 |
| N2 |
1.4593 |
| 2.1721 |
2.0927 |
2.0927 |
1.0127 |
1.0127 |
| H3 |
1.1010 |
2.1721 |
| 1.7727 |
1.7727 |
2.4706 |
2.4706 |
| H4 |
1.0930 |
2.0927 |
1.7727 |
| 1.7562 |
2.9387 |
2.4055 |
| H5 |
1.0930 |
2.0927 |
1.7727 |
1.7562 |
| 2.4055 |
2.9387 |
| H6 |
2.0428 |
1.0127 |
2.4706 |
2.9387 |
2.4055 |
| 1.6226 |
| H7 |
2.0428 |
1.0127 |
2.4706 |
2.4055 |
2.9387 |
1.6226 |
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Maximum atom distance is 2.9387Å
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 |
110.146 |
|
C1 |
N2 |
H7 |
110.146 |
|
N2 |
C1 |
H3 |
115.361 |
|
N2 |
C1 |
H4 |
109.318 |
|
N2 |
C1 |
H5 |
109.318 |
|
H3 |
C1 |
H4 |
107.800 |
|
H3 |
C1 |
H5 |
107.800 |
|
H4 |
C1 |
H5 |
106.912 |
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H6 |
N2 |
H7 |
106.475 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.