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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
MP2/6-31+G**
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0485 |
0.7073 |
0.0000 |
|
0.7089 |
0.0000 |
0.0085 |
N2 |
0.0485 |
-0.7563 |
0.0000 |
|
-0.7524 |
0.0000 |
0.0912 |
H3 |
-0.9436 |
1.1707 |
0.0000 |
|
1.1155 |
0.0000 |
-1.0083 |
H4 |
0.5871 |
1.0580 |
0.8784 |
|
1.0894 |
0.8784 |
0.5264 |
H5 |
0.5871 |
1.0580 |
-0.8784 |
|
1.0894 |
-0.8784 |
0.5264 |
H6 |
-0.4308 |
-1.1179 |
-0.8156 |
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-1.1405 |
-0.8156 |
-0.3670 |
H7 |
-0.4308 |
-1.1179 |
0.8156 |
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-1.1405 |
0.8156 |
-0.3670 |
Atom - Atom Distances (Å)
|
C1 |
N2 |
H3 |
H4 |
H5 |
H6 |
H7 |
C1 |
|
1.4636 |
1.0951 |
1.0884 |
1.0884 |
2.0558 |
2.0558 |
N2 |
1.4636 |
| 2.1674 |
2.0864 |
2.0864 |
1.0128 |
1.0128 |
H3 |
1.0951 |
2.1674 |
| 1.7684 |
1.7684 |
2.4831 |
2.4831 |
H4 |
1.0884 |
2.0864 |
1.7684 |
| 1.7568 |
2.9394 |
2.4030 |
H5 |
1.0884 |
2.0864 |
1.7684 |
1.7568 |
| 2.4030 |
2.9394 |
H6 |
2.0558 |
1.0128 |
2.4831 |
2.9394 |
2.4030 |
| 1.6312 |
H7 |
2.0558 |
1.0128 |
2.4831 |
2.4030 |
2.9394 |
1.6312 |
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Maximum atom distance is 2.9394Å
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 |
110.918 |
|
C1 |
N2 |
H7 |
110.918 |
N2 |
C1 |
H3 |
115.035 |
|
N2 |
C1 |
H4 |
108.797 |
N2 |
C1 |
H5 |
108.797 |
|
H3 |
C1 |
H4 |
108.176 |
H3 |
C1 |
H5 |
108.176 |
|
H4 |
C1 |
H5 |
107.623 |
H6 |
N2 |
H7 |
107.281 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.