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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
B3LYPultrafine/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0530 |
0.7016 |
0.0000 |
|
0.7035 |
0.0000 |
0.0102 |
| N2 |
0.0530 |
-0.7621 |
0.0000 |
|
-0.7575 |
0.0000 |
0.0993 |
| H3 |
-0.9454 |
1.1910 |
0.0000 |
|
1.1312 |
0.0000 |
-1.0161 |
| H4 |
0.5990 |
1.0682 |
0.8854 |
|
1.1027 |
0.8854 |
0.5328 |
| H5 |
0.5990 |
1.0682 |
-0.8854 |
|
1.1027 |
-0.8854 |
0.5328 |
| H6 |
-0.4708 |
-1.1009 |
-0.8104 |
|
-1.1276 |
-0.8104 |
-0.4029 |
| H7 |
-0.4708 |
-1.1009 |
0.8104 |
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-1.1276 |
0.8104 |
-0.4029 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
H3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
|
1.4637 |
1.1119 |
1.1029 |
1.1029 |
2.0445 |
2.0445 |
| N2 |
1.4637 |
| 2.1935 |
2.1053 |
2.1053 |
1.0227 |
1.0227 |
| H3 |
1.1119 |
2.1935 |
| 1.7844 |
1.7844 |
2.4768 |
2.4768 |
| H4 |
1.1029 |
2.1053 |
1.7844 |
| 1.7708 |
2.9539 |
2.4198 |
| H5 |
1.1029 |
2.1053 |
1.7844 |
1.7708 |
| 2.4198 |
2.9539 |
| H6 |
2.0445 |
1.0227 |
2.4768 |
2.9539 |
2.4198 |
| 1.6208 |
| H7 |
2.0445 |
1.0227 |
2.4768 |
2.4198 |
2.9539 |
1.6208 |
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Maximum atom distance is 2.9539Å
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 |
109.346 |
|
C1 |
N2 |
H7 |
109.346 |
|
N2 |
C1 |
H3 |
116.115 |
|
N2 |
C1 |
H4 |
109.417 |
|
N2 |
C1 |
H5 |
109.417 |
|
H3 |
C1 |
H4 |
107.346 |
|
H3 |
C1 |
H5 |
107.346 |
|
H4 |
C1 |
H5 |
106.792 |
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H6 |
N2 |
H7 |
104.819 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.