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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
QCISD(T)/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0525 |
0.7060 |
0.0000 |
|
-0.0032 |
0.0524 |
0.7060 |
| N2 |
0.0525 |
-0.7628 |
0.0000 |
|
-0.0032 |
0.0524 |
-0.7628 |
| H3 |
-0.9412 |
1.1712 |
0.0000 |
|
0.0575 |
-0.9394 |
1.1712 |
| H4 |
0.5924 |
1.0628 |
0.8784 |
|
0.8405 |
0.6450 |
1.0628 |
| H5 |
0.5924 |
1.0628 |
-0.8784 |
|
-0.9129 |
0.5376 |
1.0628 |
| H6 |
-0.4633 |
-1.0964 |
-0.8064 |
|
-0.7765 |
-0.5117 |
-1.0964 |
| H7 |
-0.4633 |
-1.0964 |
0.8064 |
|
0.8332 |
-0.4131 |
-1.0964 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
H3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
|
1.4688 |
1.0972 |
1.0910 |
1.0910 |
2.0408 |
2.0408 |
| N2 |
1.4688 |
| 2.1743 |
2.0966 |
2.0966 |
1.0137 |
1.0137 |
| H3 |
1.0972 |
2.1743 |
| 1.7706 |
1.7706 |
2.4537 |
2.4537 |
| H4 |
1.0910 |
2.0966 |
1.7706 |
| 1.7567 |
2.9351 |
2.4045 |
| H5 |
1.0910 |
2.0966 |
1.7706 |
1.7567 |
| 2.4045 |
2.9351 |
| H6 |
2.0408 |
1.0137 |
2.4537 |
2.9351 |
2.4045 |
| 1.6127 |
| H7 |
2.0408 |
1.0137 |
2.4537 |
2.4045 |
2.9351 |
1.6127 |
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Maximum atom distance is 2.9351Å
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 |
109.213 |
|
C1 |
N2 |
H7 |
109.213 |
|
N2 |
C1 |
H3 |
115.088 |
|
N2 |
C1 |
H4 |
109.091 |
|
N2 |
C1 |
H5 |
109.091 |
|
H3 |
C1 |
H4 |
108.029 |
|
H3 |
C1 |
H5 |
108.029 |
|
H4 |
C1 |
H5 |
107.234 |
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H6 |
N2 |
H7 |
105.403 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.