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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
M06-2X/6-31+G**
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0480 |
0.7050 |
0.0000 |
|
0.7066 |
0.0000 |
0.0080 |
N2 |
0.0480 |
-0.7549 |
0.0000 |
|
-0.7510 |
0.0000 |
0.0906 |
H3 |
-0.9476 |
1.1722 |
0.0000 |
|
1.1167 |
0.0000 |
-1.0124 |
H4 |
0.5897 |
1.0610 |
0.8798 |
|
1.0927 |
0.8798 |
0.5287 |
H5 |
0.5897 |
1.0610 |
-0.8798 |
|
1.0927 |
-0.8798 |
0.5287 |
H6 |
-0.4278 |
-1.1199 |
-0.8176 |
|
-1.1423 |
-0.8176 |
-0.3638 |
H7 |
-0.4278 |
-1.1199 |
0.8176 |
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-1.1423 |
0.8176 |
-0.3638 |
Atom - Atom Distances (Å)
|
C1 |
N2 |
H3 |
H4 |
H5 |
H6 |
H7 |
C1 |
|
1.4599 |
1.0998 |
1.0928 |
1.0928 |
2.0555 |
2.0555 |
N2 |
1.4599 |
| 2.1691 |
2.0893 |
2.0893 |
1.0139 |
1.0139 |
H3 |
1.0998 |
2.1691 |
| 1.7747 |
1.7747 |
2.4884 |
2.4884 |
H4 |
1.0928 |
2.0893 |
1.7747 |
| 1.7596 |
2.9450 |
2.4074 |
H5 |
1.0928 |
2.0893 |
1.7747 |
1.7596 |
| 2.4074 |
2.9450 |
H6 |
2.0555 |
1.0139 |
2.4884 |
2.9450 |
2.4074 |
| 1.6352 |
H7 |
2.0555 |
1.0139 |
2.4884 |
2.4074 |
2.9450 |
1.6352 |
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Maximum atom distance is 2.9450Å
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 |
111.099 |
|
C1 |
N2 |
H7 |
111.099 |
N2 |
C1 |
H3 |
115.139 |
|
N2 |
C1 |
H4 |
109.013 |
N2 |
C1 |
H5 |
109.013 |
|
H3 |
C1 |
H4 |
108.078 |
H3 |
C1 |
H5 |
108.078 |
|
H4 |
C1 |
H5 |
107.239 |
H6 |
N2 |
H7 |
107.484 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.