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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
B3LYP/CEP-31G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0344 |
0.7228 |
0.0000 |
|
0.7236 |
0.0000 |
0.0041 |
| N2 |
0.0344 |
-0.7579 |
0.0000 |
|
-0.7558 |
0.0000 |
0.0661 |
| H3 |
-0.9752 |
1.1950 |
0.0000 |
|
1.1531 |
0.0000 |
-1.0244 |
| H4 |
0.5793 |
1.0869 |
0.8887 |
|
1.1101 |
0.8887 |
0.5332 |
| H5 |
0.5793 |
1.0869 |
-0.8887 |
|
1.1101 |
-0.8887 |
0.5332 |
| H6 |
-0.3150 |
-1.2001 |
-0.8497 |
|
-1.2122 |
-0.8497 |
-0.2645 |
| H7 |
-0.3150 |
-1.2001 |
0.8497 |
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-1.2122 |
0.8497 |
-0.2645 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
H3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
|
1.4807 |
1.1146 |
1.1042 |
1.1042 |
2.1311 |
2.1311 |
| N2 |
1.4807 |
| 2.1984 |
2.1189 |
2.1189 |
1.0196 |
1.0196 |
| H3 |
1.1146 |
2.1984 |
| 1.7938 |
1.7938 |
2.6257 |
2.6257 |
| H4 |
1.1042 |
2.1189 |
1.7938 |
| 1.7773 |
3.0086 |
2.4559 |
| H5 |
1.1042 |
2.1189 |
1.7938 |
1.7773 |
| 2.4559 |
3.0086 |
| H6 |
2.1311 |
1.0196 |
2.6257 |
3.0086 |
2.4559 |
| 1.6995 |
| H7 |
2.1311 |
1.0196 |
2.6257 |
2.4559 |
3.0086 |
1.6995 |
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Maximum atom distance is 3.0086Å
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 |
115.701 |
|
C1 |
N2 |
H7 |
115.701 |
|
N2 |
C1 |
H3 |
115.065 |
|
N2 |
C1 |
H4 |
109.251 |
|
N2 |
C1 |
H5 |
109.251 |
|
H3 |
C1 |
H4 |
107.898 |
|
H3 |
C1 |
H5 |
107.898 |
|
H4 |
C1 |
H5 |
107.190 |
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H6 |
N2 |
H7 |
112.891 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.