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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
CID/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0513 |
0.7039 |
0.0000 |
|
0.7056 |
0.0000 |
0.0097 |
| N2 |
0.0513 |
-0.7583 |
0.0000 |
|
-0.7539 |
0.0000 |
0.0959 |
| H3 |
-0.9429 |
1.1707 |
0.0000 |
|
1.1130 |
0.0000 |
-1.0102 |
| H4 |
0.5910 |
1.0582 |
0.8794 |
|
1.0912 |
0.8794 |
0.5276 |
| H5 |
0.5910 |
1.0582 |
-0.8794 |
|
1.0912 |
-0.8794 |
0.5276 |
| H6 |
-0.4528 |
-1.1011 |
-0.8103 |
|
-1.1258 |
-0.8103 |
-0.3871 |
| H7 |
-0.4528 |
-1.1011 |
0.8103 |
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-1.1258 |
0.8103 |
-0.3871 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
H3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
|
1.4621 |
1.0983 |
1.0910 |
1.0910 |
2.0417 |
2.0417 |
| N2 |
1.4621 |
| 2.1700 |
2.0890 |
2.0890 |
1.0140 |
1.0140 |
| H3 |
1.0983 |
2.1700 |
| 1.7717 |
1.7717 |
2.4612 |
2.4612 |
| H4 |
1.0910 |
2.0890 |
1.7717 |
| 1.7587 |
2.9338 |
2.3993 |
| H5 |
1.0910 |
2.0890 |
1.7717 |
1.7587 |
| 2.3993 |
2.9338 |
| H6 |
2.0417 |
1.0140 |
2.4612 |
2.9338 |
2.3993 |
| 1.6206 |
| H7 |
2.0417 |
1.0140 |
2.4612 |
2.3993 |
2.9338 |
1.6206 |
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Maximum atom distance is 2.9338Å
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 |
109.759 |
|
C1 |
N2 |
H7 |
109.759 |
|
N2 |
C1 |
H3 |
115.152 |
|
N2 |
C1 |
H4 |
108.952 |
|
N2 |
C1 |
H5 |
108.952 |
|
H3 |
C1 |
H4 |
108.048 |
|
H3 |
C1 |
H5 |
108.048 |
|
H4 |
C1 |
H5 |
107.425 |
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H6 |
N2 |
H7 |
106.094 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.