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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
CCSD(T)=FULL/cc-pVQZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0508 |
0.7035 |
0.0000 |
|
0.7053 |
0.0000 |
0.0093 |
N2 |
0.0508 |
-0.7575 |
0.0000 |
|
-0.7532 |
0.0000 |
0.0953 |
H3 |
-0.9402 |
1.1650 |
0.0000 |
|
1.1075 |
0.0000 |
-1.0071 |
H4 |
0.5889 |
1.0596 |
0.8751 |
|
1.0925 |
0.8751 |
0.5254 |
H5 |
0.5889 |
1.0596 |
-0.8751 |
|
1.0925 |
-0.8751 |
0.5254 |
H6 |
-0.4491 |
-1.1015 |
-0.8069 |
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-1.1260 |
-0.8069 |
-0.3834 |
H7 |
-0.4491 |
-1.1015 |
0.8069 |
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-1.1260 |
0.8069 |
-0.3834 |
Atom - Atom Distances (Å)
|
C1 |
N2 |
H3 |
H4 |
H5 |
H6 |
H7 |
C1 |
|
1.4610 |
1.0931 |
1.0873 |
1.0873 |
2.0393 |
2.0393 |
N2 |
1.4610 |
| 2.1628 |
2.0874 |
2.0874 |
1.0097 |
1.0097 |
H3 |
1.0931 |
2.1628 |
| 1.7649 |
1.7649 |
2.4554 |
2.4554 |
H4 |
1.0873 |
2.0874 |
1.7649 |
| 1.7503 |
2.9287 |
2.3984 |
H5 |
1.0873 |
2.0874 |
1.7649 |
1.7503 |
| 2.3984 |
2.9287 |
H6 |
2.0393 |
1.0097 |
2.4554 |
2.9287 |
2.3984 |
| 1.6139 |
H7 |
2.0393 |
1.0097 |
2.4554 |
2.3984 |
2.9287 |
1.6139 |
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Maximum atom distance is 2.9287Å
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 |
109.919 |
|
C1 |
N2 |
H7 |
109.919 |
N2 |
C1 |
H3 |
114.970 |
|
N2 |
C1 |
H4 |
109.119 |
N2 |
C1 |
H5 |
109.119 |
|
H3 |
C1 |
H4 |
108.081 |
H3 |
C1 |
H5 |
108.081 |
|
H4 |
C1 |
H5 |
107.196 |
H6 |
N2 |
H7 |
106.113 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.