All results from a given calculation for CH3NHCH3 (Dimethylamine)
using model chemistry: QCISD/aug-cc-pVTZ
19 10 17 12 22
States and conformations
| State |
Conformation |
minimum conformation |
conformer description |
state description |
| 1 |
1 |
yes |
CS |
1A' |
Energy calculated at QCISD/aug-cc-pVTZ
| | hartrees |
| Energy at 0K | -134.915725 |
| Energy at 298.15K | |
| HF Energy | -134.294473 |
| Nuclear repulsion energy | 84.265265 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at QCISD/aug-cc-pVTZ
Geometric Data calculated at QCISD/aug-cc-pVTZ
Point Group is Cs
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| N1 |
0.027 |
0.586 |
0.000 |
| H2 |
-0.778 |
1.197 |
0.000 |
| C3 |
0.027 |
-0.223 |
1.208 |
| C4 |
0.027 |
-0.223 |
-1.208 |
| H5 |
-0.802 |
-0.945 |
1.256 |
| H6 |
-0.802 |
-0.945 |
-1.256 |
| H7 |
0.961 |
-0.787 |
1.263 |
| H8 |
0.961 |
-0.787 |
-1.263 |
| H9 |
-0.026 |
0.422 |
2.085 |
| H10 |
-0.026 |
0.422 |
-2.085 |
Atom - Atom Distances (Å)
| |
N1 |
H2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| N1 | | 1.0103 | 1.4537 | 1.4537 | 2.1472 | 2.1472 | 2.0860 | 2.0860 | 2.0917 | 2.0917 |
H2 | 1.0103 | | 2.0305 | 2.0305 | 2.4838 | 2.4838 | 2.9244 | 2.9244 | 2.3476 | 2.3476 | C3 | 1.4537 | 2.0305 | | 2.4155 | 1.1005 | 2.6982 | 1.0920 | 2.7010 | 1.0903 | 3.3555 | C4 | 1.4537 | 2.0305 | 2.4155 | | 2.6982 | 1.1005 | 2.7010 | 1.0920 | 3.3555 | 1.0903 | H5 | 2.1472 | 2.4838 | 1.1005 | 2.6982 | | 2.5126 | 1.7701 | 3.0792 | 1.7777 | 3.6927 | H6 | 2.1472 | 2.4838 | 2.6982 | 1.1005 | 2.5126 | | 3.0792 | 1.7701 | 3.6927 | 1.7777 | H7 | 2.0860 | 2.9244 | 1.0920 | 2.7010 | 1.7701 | 3.0792 | | 2.5266 | 1.7633 | 3.6937 | H8 | 2.0860 | 2.9244 | 2.7010 | 1.0920 | 3.0792 | 1.7701 | 2.5266 | | 3.6937 | 1.7633 | H9 | 2.0917 | 2.3476 | 1.0903 | 3.3555 | 1.7777 | 3.6927 | 1.7633 | 3.6937 | | 4.1693 | H10 | 2.0917 | 2.3476 | 3.3555 | 1.0903 | 3.6927 | 1.7777 | 3.6937 | 1.7633 | 4.1693 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| N1 |
C3 |
H5 |
113.696 |
|
N1 |
C3 |
H7 |
109.228 |
| N1 |
C3 |
H9 |
109.789 |
|
N1 |
C4 |
H6 |
113.696 |
| N1 |
C4 |
H8 |
109.228 |
|
N1 |
C4 |
H10 |
109.789 |
| H2 |
N1 |
C3 |
109.676 |
|
H2 |
N1 |
C4 |
109.676 |
| C3 |
N1 |
C4 |
112.361 |
|
H5 |
C3 |
H7 |
107.667 |
| H5 |
C3 |
H9 |
108.474 |
|
H6 |
C4 |
H8 |
107.667 |
| H6 |
C4 |
H10 |
108.474 |
|
H7 |
C3 |
H9 |
107.807 |
| H8 |
C4 |
H10 |
107.807 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability