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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
CCD/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0268 |
0.5858 |
0.0000 |
|
0.0714 |
0.5814 |
0.0268 |
| H2 |
-0.7886 |
1.1945 |
0.0000 |
|
0.1456 |
1.1856 |
-0.7886 |
| C3 |
0.0268 |
-0.2236 |
1.2110 |
|
1.1747 |
-0.3695 |
0.0268 |
| C4 |
0.0268 |
-0.2236 |
-1.2110 |
|
-1.2292 |
-0.0743 |
0.0268 |
| H5 |
-0.8032 |
-0.9531 |
1.2701 |
|
1.1445 |
-1.1007 |
-0.8032 |
| H6 |
-0.8032 |
-0.9531 |
-1.2701 |
|
-1.3768 |
-0.7912 |
-0.8032 |
| H7 |
0.9680 |
-0.7846 |
1.2673 |
|
1.1622 |
-0.9332 |
0.9680 |
| H8 |
0.9680 |
-0.7846 |
-1.2673 |
|
-1.3535 |
-0.6243 |
0.9680 |
| H9 |
-0.0248 |
0.4319 |
2.0877 |
|
2.1248 |
0.1742 |
-0.0248 |
| H10 |
-0.0248 |
0.4319 |
-2.0877 |
|
-2.0195 |
0.6831 |
-0.0248 |
Atom - Atom Distances (Å)
| |
N1 |
H2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| N1 |
|
1.0175 |
1.4566 |
1.4566 |
2.1610 |
2.1610 |
2.0905 |
2.0905 |
2.0940 |
2.0940 |
| H2 |
1.0175 |
| 2.0352 |
2.0352 |
2.4950 |
2.4950 |
2.9340 |
2.9340 |
2.3502 |
2.3502 |
| C3 |
1.4566 |
2.0352 |
| 2.4220 |
1.1065 |
2.7160 |
1.0972 |
2.7098 |
1.0959 |
3.3636 |
| C4 |
1.4566 |
2.0352 |
2.4220 |
| 2.7160 |
1.1065 |
2.7098 |
1.0972 |
3.3636 |
1.0959 |
| H5 |
2.1610 |
2.4950 |
1.1065 |
2.7160 |
| 2.5402 |
1.7792 |
3.0990 |
1.7868 |
3.7147 |
| H6 |
2.1610 |
2.4950 |
2.7160 |
1.1065 |
2.5402 |
| 3.0990 |
1.7792 |
3.7147 |
1.7868 |
| H7 |
2.0905 |
2.9340 |
1.0972 |
2.7098 |
1.7792 |
3.0990 |
| 2.5346 |
1.7716 |
3.7043 |
| H8 |
2.0905 |
2.9340 |
2.7098 |
1.0972 |
3.0990 |
1.7792 |
2.5346 |
| 3.7043 |
1.7716 |
| H9 |
2.0940 |
2.3502 |
1.0959 |
3.3636 |
1.7868 |
3.7147 |
1.7716 |
3.7043 |
| 4.1754 |
| H10 |
2.0940 |
2.3502 |
3.3636 |
1.0959 |
3.7147 |
1.7868 |
3.7043 |
1.7716 |
4.1754 |
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Maximum atom distance is 4.1754Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C3 |
N1 |
C4 |
112.487 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
H5 |
114.250 |
|
N1 |
C3 |
H7 |
109.073 |
|
N1 |
C3 |
H9 |
109.436 |
|
N1 |
C4 |
H6 |
114.250 |
|
N1 |
C4 |
H8 |
109.073 |
|
N1 |
C4 |
H10 |
109.436 |
|
H2 |
N1 |
C3 |
109.416 |
|
H2 |
N1 |
C4 |
109.416 |
|
H5 |
C3 |
H7 |
107.675 |
|
H5 |
C3 |
H9 |
108.442 |
|
H6 |
C4 |
H8 |
107.675 |
|
H6 |
C4 |
H10 |
108.442 |
|
H7 |
C3 |
H9 |
107.764 |
|
H8 |
C4 |
H10 |
107.764 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.