|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for CH3NH2 (methyl amine)
1A' CS
1910171554
InChI=1S/CH5N/c1-2/h2H2,1H3 INChIKey=BAVYZALUXZFZLV-UHFFFAOYSA-N
PBE1PBE/6-31G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0510 |
0.6988 |
0.0000 |
|
0.7006 |
0.0000 |
0.0094 |
| N2 |
0.0510 |
-0.7560 |
0.0000 |
|
-0.7517 |
0.0000 |
0.0958 |
| H3 |
-0.9422 |
1.1813 |
0.0000 |
|
1.1233 |
0.0000 |
-1.0107 |
| H4 |
0.5943 |
1.0589 |
0.8802 |
|
1.0924 |
0.8802 |
0.5304 |
| H5 |
0.5943 |
1.0589 |
-0.8802 |
|
1.0924 |
-0.8802 |
0.5304 |
| H6 |
-0.4546 |
-1.1000 |
-0.8112 |
|
-1.1250 |
-0.8112 |
-0.3885 |
| H7 |
-0.4546 |
-1.1000 |
0.8112 |
|
-1.1250 |
0.8112 |
-0.3885 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
H3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
|
1.4549 |
1.1042 |
1.0952 |
1.0952 |
2.0370 |
2.0370 |
| N2 |
1.4549 |
| 2.1771 |
2.0890 |
2.0890 |
1.0159 |
1.0159 |
| H3 |
1.1042 |
2.1771 |
| 1.7750 |
1.7750 |
2.4698 |
2.4698 |
| H4 |
1.0952 |
2.0890 |
1.7750 |
| 1.7604 |
2.9363 |
2.4012 |
| H5 |
1.0952 |
2.0890 |
1.7750 |
1.7604 |
| 2.4012 |
2.9363 |
| H6 |
2.0370 |
1.0159 |
2.4698 |
2.9363 |
2.4012 |
| 1.6225 |
| H7 |
2.0370 |
1.0159 |
2.4698 |
2.4012 |
2.9363 |
1.6225 |
|
Maximum atom distance is 2.9363Å
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 |
109.789 |
|
C1 |
N2 |
H7 |
109.789 |
|
N2 |
C1 |
H3 |
115.907 |
|
N2 |
C1 |
H4 |
109.195 |
|
N2 |
C1 |
H5 |
109.195 |
|
H3 |
C1 |
H4 |
107.611 |
|
H3 |
C1 |
H5 |
107.611 |
|
H4 |
C1 |
H5 |
106.957 |
|
H6 |
N2 |
H7 |
105.982 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.