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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for CH3NHCH3 (Dimethylamine)
1A' CS
1910171554
InChI=1S/C2H7N/c1-3-2/h3H,1-2H3 INChIKey=ROSDSFDQCJNGOL-UHFFFAOYSA-N
PBEPBE/3-21G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0260 |
0.5985 |
0.0000 |
|
0.0737 |
0.5940 |
0.0260 |
| H2 |
-0.7877 |
1.2385 |
0.0000 |
|
0.1525 |
1.2291 |
-0.7877 |
| C3 |
0.0260 |
-0.2294 |
1.2265 |
|
1.1890 |
-0.3786 |
0.0260 |
| C4 |
0.0260 |
-0.2294 |
-1.2265 |
|
-1.2454 |
-0.0766 |
0.0260 |
| H5 |
-0.8067 |
-0.9736 |
1.2912 |
|
1.1615 |
-1.1252 |
-0.8067 |
| H6 |
-0.8067 |
-0.9736 |
-1.2912 |
|
-1.4012 |
-0.8073 |
-0.8067 |
| H7 |
0.9762 |
-0.7926 |
1.2715 |
|
1.1642 |
-0.9431 |
0.9762 |
| H8 |
0.9762 |
-0.7926 |
-1.2715 |
|
-1.3594 |
-0.6301 |
0.9762 |
| H9 |
-0.0225 |
0.4284 |
2.1113 |
|
2.1480 |
0.1652 |
-0.0225 |
| H10 |
-0.0225 |
0.4284 |
-2.1113 |
|
-2.0425 |
0.6851 |
-0.0225 |
Atom - Atom Distances (Å)
| |
N1 |
H2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| N1 |
|
1.0352 |
1.4798 |
1.4798 |
2.1982 |
2.1982 |
2.1107 |
2.1107 |
2.1187 |
2.1187 |
| H2 |
1.0352 |
| 2.0788 |
2.0788 |
2.5615 |
2.5615 |
2.9755 |
2.9755 |
2.3874 |
2.3874 |
| C3 |
1.4798 |
2.0788 |
| 2.4531 |
1.1187 |
2.7543 |
1.1055 |
2.7314 |
1.1036 |
3.4024 |
| C4 |
1.4798 |
2.0788 |
2.4531 |
| 2.7543 |
1.1187 |
2.7314 |
1.1055 |
3.4024 |
1.1036 |
| H5 |
2.1982 |
2.5615 |
1.1187 |
2.7543 |
| 2.5823 |
1.7922 |
3.1271 |
1.8037 |
3.7626 |
| H6 |
2.1982 |
2.5615 |
2.7543 |
1.1187 |
2.5823 |
| 3.1271 |
1.7922 |
3.7626 |
1.8037 |
| H7 |
2.1107 |
2.9755 |
1.1055 |
2.7314 |
1.7922 |
3.1271 |
| 2.5430 |
1.7871 |
3.7325 |
| H8 |
2.1107 |
2.9755 |
2.7314 |
1.1055 |
3.1271 |
1.7922 |
2.5430 |
| 3.7325 |
1.7871 |
| H9 |
2.1187 |
2.3874 |
1.1036 |
3.4024 |
1.8037 |
3.7626 |
1.7871 |
3.7325 |
| 4.2226 |
| H10 |
2.1187 |
2.3874 |
3.4024 |
1.1036 |
3.7626 |
1.8037 |
3.7325 |
1.7871 |
4.2226 |
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Maximum atom distance is 4.2226Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C3 |
N1 |
C4 |
111.960 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
H5 |
114.841 |
|
N1 |
C3 |
H7 |
108.588 |
|
N1 |
C3 |
H9 |
109.332 |
|
N1 |
C4 |
H6 |
114.841 |
|
N1 |
C4 |
H8 |
108.588 |
|
N1 |
C4 |
H10 |
109.332 |
|
H2 |
N1 |
C3 |
110.236 |
|
H2 |
N1 |
C4 |
110.236 |
|
H5 |
C3 |
H7 |
107.366 |
|
H5 |
C3 |
H9 |
108.514 |
|
H6 |
C4 |
H8 |
107.366 |
|
H6 |
C4 |
H10 |
108.514 |
|
H7 |
C3 |
H9 |
107.988 |
|
H8 |
C4 |
H10 |
107.988 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.