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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 CH3NHCH3 (Dimethylamine)
1A' CS
1910171554
InChI=1S/C2H7N/c1-3-2/h3H,1-2H3 INChIKey=ROSDSFDQCJNGOL-UHFFFAOYSA-N
HF/Def2TZVPP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0265 |
0.5717 |
0.0000 |
|
0.0698 |
0.5674 |
0.0265 |
| H2 |
-0.7524 |
1.1933 |
0.0000 |
|
0.1456 |
1.1844 |
-0.7524 |
| C3 |
0.0265 |
-0.2192 |
1.2094 |
|
1.1736 |
-0.3652 |
0.0265 |
| C4 |
0.0265 |
-0.2192 |
-1.2094 |
|
-1.2271 |
-0.0700 |
0.0265 |
| H5 |
-0.8086 |
-0.9194 |
1.2723 |
|
1.1506 |
-1.0678 |
-0.8086 |
| H6 |
-0.8086 |
-0.9194 |
-1.2723 |
|
-1.3750 |
-0.7573 |
-0.8086 |
| H7 |
0.9433 |
-0.7941 |
1.2683 |
|
1.1620 |
-0.9430 |
0.9433 |
| H8 |
0.9433 |
-0.7941 |
-1.2683 |
|
-1.3558 |
-0.6334 |
0.9433 |
| H9 |
-0.0104 |
0.4314 |
2.0736 |
|
2.1108 |
0.1751 |
-0.0104 |
| H10 |
-0.0104 |
0.4314 |
-2.0736 |
|
-2.0055 |
0.6812 |
-0.0104 |
Atom - Atom Distances (Å)
| |
N1 |
H2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| N1 |
|
0.9965 |
1.4451 |
1.4451 |
2.1306 |
2.1306 |
2.0772 |
2.0772 |
2.0787 |
2.0787 |
| H2 |
0.9965 |
| 2.0161 |
2.0161 |
2.4669 |
2.4669 |
2.9041 |
2.9041 |
2.3304 |
2.3304 |
| C3 |
1.4451 |
2.0161 |
| 2.4188 |
1.0916 |
2.7105 |
1.0838 |
2.7037 |
1.0824 |
3.3471 |
| C4 |
1.4451 |
2.0161 |
2.4188 |
| 2.7105 |
1.0916 |
2.7037 |
1.0838 |
3.3471 |
1.0824 |
| H5 |
2.1306 |
2.4669 |
1.0916 |
2.7105 |
| 2.5447 |
1.7564 |
3.0887 |
1.7617 |
3.6955 |
| H6 |
2.1306 |
2.4669 |
2.7105 |
1.0916 |
2.5447 |
| 3.0887 |
1.7564 |
3.6955 |
1.7617 |
| H7 |
2.0772 |
2.9041 |
1.0838 |
2.7037 |
1.7564 |
3.0887 |
| 2.5367 |
1.7493 |
3.6851 |
| H8 |
2.0772 |
2.9041 |
2.7037 |
1.0838 |
3.0887 |
1.7564 |
2.5367 |
| 3.6851 |
1.7493 |
| H9 |
2.0787 |
2.3304 |
1.0824 |
3.3471 |
1.7617 |
3.6955 |
1.7493 |
3.6851 |
| 4.1472 |
| H10 |
2.0787 |
2.3304 |
3.3471 |
1.0824 |
3.6955 |
1.7617 |
3.6851 |
1.7493 |
4.1472 |
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Maximum atom distance is 4.1472Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C3 |
N1 |
C4 |
113.631 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
H5 |
113.536 |
|
N1 |
C3 |
H7 |
109.624 |
|
N1 |
C3 |
H9 |
109.831 |
|
N1 |
C4 |
H6 |
113.536 |
|
N1 |
C4 |
H8 |
109.624 |
|
N1 |
C4 |
H10 |
109.831 |
|
H2 |
N1 |
C3 |
109.964 |
|
H2 |
N1 |
C4 |
109.964 |
|
H5 |
C3 |
H7 |
107.687 |
|
H5 |
C3 |
H9 |
108.265 |
|
H6 |
C4 |
H8 |
107.687 |
|
H6 |
C4 |
H10 |
108.265 |
|
H7 |
C3 |
H9 |
107.714 |
|
H8 |
C4 |
H10 |
107.714 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.