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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=FULL/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0484 |
0.7066 |
0.0000 |
|
-0.0028 |
0.0483 |
0.7066 |
| N2 |
0.0484 |
-0.7555 |
0.0000 |
|
-0.0028 |
0.0483 |
-0.7555 |
| H3 |
-0.9427 |
1.1696 |
0.0000 |
|
0.0545 |
-0.9412 |
1.1696 |
| H4 |
0.5863 |
1.0573 |
0.8774 |
|
0.8420 |
0.6361 |
1.0573 |
| H5 |
0.5863 |
1.0573 |
-0.8774 |
|
-0.9098 |
0.5346 |
1.0573 |
| H6 |
-0.4295 |
-1.1177 |
-0.8151 |
|
-0.7889 |
-0.4759 |
-1.1177 |
| H7 |
-0.4295 |
-1.1177 |
0.8151 |
|
0.8385 |
-0.3816 |
-1.1177 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
H3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
|
1.4620 |
1.0940 |
1.0873 |
1.0873 |
2.0545 |
2.0545 |
| N2 |
1.4620 |
| 2.1652 |
2.0845 |
2.0845 |
1.0119 |
1.0119 |
| H3 |
1.0940 |
2.1652 |
| 1.7665 |
1.7665 |
2.4819 |
2.4819 |
| H4 |
1.0873 |
2.0845 |
1.7665 |
| 1.7547 |
2.9372 |
2.4013 |
| H5 |
1.0873 |
2.0845 |
1.7665 |
1.7547 |
| 2.4013 |
2.9372 |
| H6 |
2.0545 |
1.0119 |
2.4819 |
2.9372 |
2.4013 |
| 1.6301 |
| H7 |
2.0545 |
1.0119 |
2.4819 |
2.4013 |
2.9372 |
1.6301 |
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Maximum atom distance is 2.9372Å
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 |
110.979 |
|
C1 |
N2 |
H7 |
110.979 |
|
N2 |
C1 |
H3 |
115.042 |
|
N2 |
C1 |
H4 |
108.817 |
|
N2 |
C1 |
H5 |
108.817 |
|
H3 |
C1 |
H4 |
108.162 |
|
H3 |
C1 |
H5 |
108.162 |
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H4 |
C1 |
H5 |
107.600 |
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H6 |
N2 |
H7 |
107.314 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.