|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for CH3NHCH3 (Dimethylamine)
1A' CS
1910171554
InChI=1S/C2H7N/c1-3-2/h3H,1-2H3 INChIKey=ROSDSFDQCJNGOL-UHFFFAOYSA-N
B3PW91/6-311G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0267 |
0.5824 |
0.0000 |
|
0.0715 |
0.5780 |
0.0267 |
| H2 |
-0.7863 |
1.1879 |
0.0000 |
|
0.1457 |
1.1789 |
-0.7863 |
| C3 |
0.0267 |
-0.2210 |
1.2074 |
|
1.1712 |
-0.3675 |
0.0267 |
| C4 |
0.0267 |
-0.2210 |
-1.2074 |
|
-1.2254 |
-0.0712 |
0.0267 |
| H5 |
-0.8024 |
-0.9499 |
1.2703 |
|
1.1442 |
-1.0985 |
-0.8024 |
| H6 |
-0.8024 |
-0.9499 |
-1.2703 |
|
-1.3773 |
-0.7868 |
-0.8024 |
| H7 |
0.9629 |
-0.7853 |
1.2704 |
|
1.1645 |
-0.9352 |
0.9629 |
| H8 |
0.9629 |
-0.7853 |
-1.2704 |
|
-1.3571 |
-0.6235 |
0.9629 |
| H9 |
-0.0214 |
0.4288 |
2.0852 |
|
2.1221 |
0.1697 |
-0.0214 |
| H10 |
-0.0214 |
0.4288 |
-2.0852 |
|
-2.0168 |
0.6814 |
-0.0214 |
Atom - Atom Distances (Å)
| |
N1 |
H2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| N1 |
|
1.0137 |
1.4503 |
1.4503 |
2.1562 |
2.1562 |
2.0883 |
2.0883 |
2.0914 |
2.0914 |
| H2 |
1.0137 |
| 2.0258 |
2.0258 |
2.4867 |
2.4867 |
2.9269 |
2.9269 |
2.3472 |
2.3472 |
| C3 |
1.4503 |
2.0258 |
| 2.4148 |
1.1057 |
2.7125 |
1.0948 |
2.7082 |
1.0932 |
3.3565 |
| C4 |
1.4503 |
2.0258 |
2.4148 |
| 2.7125 |
1.1057 |
2.7082 |
1.0948 |
3.3565 |
1.0932 |
| H5 |
2.1562 |
2.4867 |
1.1057 |
2.7125 |
| 2.5406 |
1.7729 |
3.0981 |
1.7818 |
3.7108 |
| H6 |
2.1562 |
2.4867 |
2.7125 |
1.1057 |
2.5406 |
| 3.0981 |
1.7729 |
3.7108 |
1.7818 |
| H7 |
2.0883 |
2.9269 |
1.0948 |
2.7082 |
1.7729 |
3.0981 |
| 2.5408 |
1.7626 |
3.7017 |
| H8 |
2.0883 |
2.9269 |
2.7082 |
1.0948 |
3.0981 |
1.7729 |
2.5408 |
| 3.7017 |
1.7626 |
| H9 |
2.0914 |
2.3472 |
1.0932 |
3.3565 |
1.7818 |
3.7108 |
1.7626 |
3.7017 |
| 4.1704 |
| H10 |
2.0914 |
2.3472 |
3.3565 |
1.0932 |
3.7108 |
1.7818 |
3.7017 |
1.7626 |
4.1704 |
|
Maximum atom distance is 4.1704Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C3 |
N1 |
C4 |
112.717 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
H5 |
114.364 |
|
N1 |
C3 |
H7 |
109.476 |
|
N1 |
C3 |
H9 |
109.826 |
|
N1 |
C4 |
H6 |
114.364 |
|
N1 |
C4 |
H8 |
109.476 |
|
N1 |
C4 |
H10 |
109.826 |
|
H2 |
N1 |
C3 |
109.322 |
|
H2 |
N1 |
C4 |
109.322 |
|
H5 |
C3 |
H7 |
107.347 |
|
H5 |
C3 |
H9 |
108.249 |
|
H6 |
C4 |
H8 |
107.347 |
|
H6 |
C4 |
H10 |
108.249 |
|
H7 |
C3 |
H9 |
107.324 |
|
H8 |
C4 |
H10 |
107.324 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.