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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
MP2/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0264 |
0.5831 |
0.0000 |
|
0.0711 |
0.5787 |
0.0264 |
| H2 |
-0.7718 |
1.2080 |
0.0000 |
|
0.1473 |
1.1990 |
-0.7718 |
| C3 |
0.0264 |
-0.2236 |
1.2107 |
|
1.1744 |
-0.3696 |
0.0264 |
| C4 |
0.0264 |
-0.2236 |
-1.2107 |
|
-1.2289 |
-0.0743 |
0.0264 |
| H5 |
-0.8064 |
-0.9404 |
1.2678 |
|
1.1436 |
-1.0880 |
-0.8064 |
| H6 |
-0.8064 |
-0.9404 |
-1.2678 |
|
-1.3730 |
-0.7788 |
-0.8064 |
| H7 |
0.9573 |
-0.7899 |
1.2588 |
|
1.1530 |
-0.9375 |
0.9573 |
| H8 |
0.9573 |
-0.7899 |
-1.2588 |
|
-1.3457 |
-0.6305 |
0.9573 |
| H9 |
-0.0161 |
0.4274 |
2.0828 |
|
2.1194 |
0.1702 |
-0.0161 |
| H10 |
-0.0161 |
0.4274 |
-2.0828 |
|
-2.0151 |
0.6782 |
-0.0161 |
Atom - Atom Distances (Å)
| |
N1 |
H2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| N1 |
|
1.0137 |
1.4548 |
1.4548 |
2.1498 |
2.1498 |
2.0823 |
2.0823 |
2.0890 |
2.0890 |
| H2 |
1.0137 |
| 2.0377 |
2.0377 |
2.4948 |
2.4948 |
2.9267 |
2.9267 |
2.3491 |
2.3491 |
| C3 |
1.4548 |
2.0377 |
| 2.4213 |
1.1003 |
2.7111 |
1.0907 |
2.6991 |
1.0892 |
3.3575 |
| C4 |
1.4548 |
2.0377 |
2.4213 |
| 2.7111 |
1.1003 |
2.6991 |
1.0907 |
3.3575 |
1.0892 |
| H5 |
2.1498 |
2.4948 |
1.1003 |
2.7111 |
| 2.5355 |
1.7701 |
3.0849 |
1.7776 |
3.7043 |
| H6 |
2.1498 |
2.4948 |
2.7111 |
1.1003 |
2.5355 |
| 3.0849 |
1.7701 |
3.7043 |
1.7776 |
| H7 |
2.0823 |
2.9267 |
1.0907 |
2.6991 |
1.7701 |
3.0849 |
| 2.5175 |
1.7631 |
3.6872 |
| H8 |
2.0823 |
2.9267 |
2.6991 |
1.0907 |
3.0849 |
1.7701 |
2.5175 |
| 3.6872 |
1.7631 |
| H9 |
2.0890 |
2.3491 |
1.0892 |
3.3575 |
1.7776 |
3.7043 |
1.7631 |
3.6872 |
| 4.1656 |
| H10 |
2.0890 |
2.3491 |
3.3575 |
1.0892 |
3.7043 |
1.7776 |
3.6872 |
1.7631 |
4.1656 |
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Maximum atom distance is 4.1656Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C3 |
N1 |
C4 |
112.647 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
H5 |
113.855 |
|
N1 |
C3 |
H7 |
108.941 |
|
N1 |
C3 |
H9 |
109.567 |
|
N1 |
C4 |
H6 |
113.855 |
|
N1 |
C4 |
H8 |
108.941 |
|
N1 |
C4 |
H10 |
109.567 |
|
H2 |
N1 |
C3 |
109.988 |
|
H2 |
N1 |
C4 |
109.988 |
|
H5 |
C3 |
H7 |
107.787 |
|
H5 |
C3 |
H9 |
108.560 |
|
H6 |
C4 |
H8 |
107.787 |
|
H6 |
C4 |
H10 |
108.560 |
|
H7 |
C3 |
H9 |
107.961 |
|
H8 |
C4 |
H10 |
107.961 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.