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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for CH3NH2 (methyl amine)
1A' CS
1910171554
InChI=1S/CH5N/c1-2/h2H2,1H3 INChIKey=BAVYZALUXZFZLV-UHFFFAOYSA-N
PBEPBE/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0534 |
0.7034 |
0.0000 |
|
0.7054 |
0.0000 |
0.0105 |
| N2 |
0.0534 |
-0.7648 |
0.0000 |
|
-0.7601 |
0.0000 |
0.0999 |
| H3 |
-0.9443 |
1.1933 |
0.0000 |
|
1.1336 |
0.0000 |
-1.0152 |
| H4 |
0.6002 |
1.0661 |
0.8864 |
|
1.1007 |
0.8864 |
0.5341 |
| H5 |
0.6002 |
1.0661 |
-0.8864 |
|
1.1007 |
-0.8864 |
0.5341 |
| H6 |
-0.4752 |
-1.0963 |
-0.8118 |
|
-1.1232 |
-0.8118 |
-0.4076 |
| H7 |
-0.4752 |
-1.0963 |
0.8118 |
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-1.1232 |
0.8118 |
-0.4076 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
H3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
|
1.4682 |
1.1115 |
1.1028 |
1.1028 |
2.0439 |
2.0439 |
| N2 |
1.4682 |
| 2.1976 |
2.1064 |
2.1064 |
1.0239 |
1.0239 |
| H3 |
1.1115 |
2.1976 |
| 1.7853 |
1.7853 |
2.4741 |
2.4741 |
| H4 |
1.1028 |
2.1064 |
1.7853 |
| 1.7728 |
2.9524 |
2.4162 |
| H5 |
1.1028 |
2.1064 |
1.7853 |
1.7728 |
| 2.4162 |
2.9524 |
| H6 |
2.0439 |
1.0239 |
2.4741 |
2.9524 |
2.4162 |
| 1.6236 |
| H7 |
2.0439 |
1.0239 |
2.4741 |
2.4162 |
2.9524 |
1.6236 |
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Maximum atom distance is 2.9524Å
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 |
108.890 |
|
C1 |
N2 |
H7 |
108.890 |
|
N2 |
C1 |
H3 |
116.153 |
|
N2 |
C1 |
H4 |
109.201 |
|
N2 |
C1 |
H5 |
109.201 |
|
H3 |
C1 |
H4 |
107.460 |
|
H3 |
C1 |
H5 |
107.460 |
|
H4 |
C1 |
H5 |
106.983 |
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H6 |
N2 |
H7 |
104.906 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.