|
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
HF/daug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0262 |
0.5703 |
0.0000 |
|
0.0000 |
0.5626 |
0.0971 |
| H2 |
-0.7466 |
1.1993 |
0.0000 |
|
0.0000 |
1.2830 |
-0.5912 |
| C3 |
0.0262 |
-0.2192 |
1.2101 |
|
1.2101 |
-0.2208 |
-0.0013 |
| C4 |
0.0262 |
-0.2192 |
-1.2101 |
|
-1.2101 |
-0.2208 |
-0.0013 |
| H5 |
-0.8057 |
-0.9237 |
1.2717 |
|
1.2717 |
-0.8161 |
-0.9145 |
| H6 |
-0.8057 |
-0.9237 |
-1.2717 |
|
-1.2717 |
-0.8161 |
-0.9145 |
| H7 |
0.9460 |
-0.7892 |
1.2722 |
|
1.2722 |
-0.9010 |
0.8402 |
| H8 |
0.9460 |
-0.7892 |
-1.2722 |
|
-1.2722 |
-0.9010 |
0.8402 |
| H9 |
-0.0164 |
0.4326 |
2.0732 |
|
2.0732 |
0.4312 |
0.0376 |
| H10 |
-0.0164 |
0.4326 |
-2.0732 |
|
-2.0732 |
0.4312 |
0.0376 |
Atom - Atom Distances (Å)
| |
N1 |
H2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| N1 |
|
0.9964 |
1.4449 |
1.4449 |
2.1311 |
2.1311 |
2.0767 |
2.0767 |
2.0782 |
2.0782 |
| H2 |
0.9964 |
| 2.0183 |
2.0183 |
2.4755 |
2.4755 |
2.9047 |
2.9047 |
2.3279 |
2.3279 |
| C3 |
1.4449 |
2.0183 |
| 2.4202 |
1.0919 |
2.7107 |
1.0838 |
2.7079 |
1.0824 |
3.3477 |
| C4 |
1.4449 |
2.0183 |
2.4202 |
| 2.7107 |
1.0919 |
2.7079 |
1.0838 |
3.3477 |
1.0824 |
| H5 |
2.1311 |
2.4755 |
1.0919 |
2.7107 |
| 2.5434 |
1.7568 |
3.0916 |
1.7621 |
3.6947 |
| H6 |
2.1311 |
2.4755 |
2.7107 |
1.0919 |
2.5434 |
| 3.0916 |
1.7568 |
3.6947 |
1.7621 |
| H7 |
2.0767 |
2.9047 |
1.0838 |
2.7079 |
1.7568 |
3.0916 |
| 2.5443 |
1.7495 |
3.6892 |
| H8 |
2.0767 |
2.9047 |
2.7079 |
1.0838 |
3.0916 |
1.7568 |
2.5443 |
| 3.6892 |
1.7495 |
| H9 |
2.0782 |
2.3279 |
1.0824 |
3.3477 |
1.7621 |
3.6947 |
1.7495 |
3.6892 |
| 4.1464 |
| H10 |
2.0782 |
2.3279 |
3.3477 |
1.0824 |
3.6947 |
1.7621 |
3.6892 |
1.7495 |
4.1464 |
|
Maximum atom distance is 4.1464Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C3 |
N1 |
C4 |
113.758 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
H5 |
113.567 |
|
N1 |
C3 |
H7 |
109.592 |
|
N1 |
C3 |
H9 |
109.805 |
|
N1 |
C4 |
H6 |
113.567 |
|
N1 |
C4 |
H8 |
109.592 |
|
N1 |
C4 |
H10 |
109.805 |
|
H2 |
N1 |
C3 |
110.177 |
|
H2 |
N1 |
C4 |
110.177 |
|
H5 |
C3 |
H7 |
107.697 |
|
H5 |
C3 |
H9 |
108.271 |
|
H6 |
C4 |
H8 |
107.697 |
|
H6 |
C4 |
H10 |
108.271 |
|
H7 |
C3 |
H9 |
107.727 |
|
H8 |
C4 |
H10 |
107.727 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.