All results from a given calculation for CH3NNCH3 ((E)-1,2-Dimethyldiazene)
using model chemistry: MP4/cc-pVTZ
19 10 17 12 22
States and conformations
| State |
Conformation |
minimum conformation |
conformer description |
state description |
| 1 |
1 |
yes |
C2H |
1AG |
Energy calculated at MP4/cc-pVTZ
| | hartrees |
| Energy at 0K | -188.959667 |
| Energy at 298.15K | |
| HF Energy | -188.134426 |
| Nuclear repulsion energy | 119.682999 |
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 MP4/cc-pVTZ
Geometric Data calculated at MP4/cc-pVTZ
Point Group is C2h
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| N1 |
0.379 |
0.499 |
0.000 |
| N2 |
-0.379 |
-0.499 |
0.000 |
| C3 |
-0.379 |
1.757 |
0.000 |
| C4 |
0.379 |
-1.757 |
0.000 |
| H5 |
-1.456 |
1.578 |
0.000 |
| H6 |
1.456 |
-1.578 |
0.000 |
| H7 |
-0.081 |
2.328 |
0.881 |
| H8 |
-0.081 |
2.328 |
-0.881 |
| H9 |
0.081 |
-2.328 |
0.881 |
| H10 |
0.081 |
-2.328 |
-0.881 |
Atom - Atom Distances (Å)
| |
N1 |
N2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| N1 | | 1.2533 | 1.4687 | 2.2556 | 2.1289 | 2.3393 | 2.0816 | 2.0816 | 2.9756 | 2.9756 |
N2 | 1.2533 | | 2.2556 | 1.4687 | 2.3393 | 2.1289 | 2.9756 | 2.9756 | 2.0816 | 2.0816 | C3 | 1.4687 | 2.2556 | | 3.5943 | 1.0917 | 3.8062 | 1.0914 | 1.0914 | 4.2036 | 4.2036 | C4 | 2.2556 | 1.4687 | 3.5943 | | 3.8062 | 1.0917 | 4.2036 | 4.2036 | 1.0914 | 1.0914 | H5 | 2.1289 | 2.3393 | 1.0917 | 3.8062 | | 4.2941 | 1.7968 | 1.7968 | 4.2887 | 4.2887 | H6 | 2.3393 | 2.1289 | 3.8062 | 1.0917 | 4.2941 | | 4.2887 | 4.2887 | 1.7968 | 1.7968 | H7 | 2.0816 | 2.9756 | 1.0914 | 4.2036 | 1.7968 | 4.2887 | | 1.7626 | 4.6581 | 4.9804 | H8 | 2.0816 | 2.9756 | 1.0914 | 4.2036 | 1.7968 | 4.2887 | 1.7626 | | 4.9804 | 4.6581 | H9 | 2.9756 | 2.0816 | 4.2036 | 1.0914 | 4.2887 | 1.7968 | 4.6581 | 4.9804 | | 1.7626 | H10 | 2.9756 | 2.0816 | 4.2036 | 1.0914 | 4.2887 | 1.7968 | 4.9804 | 4.6581 | 1.7626 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| N1 |
N2 |
C4 |
111.675 |
|
N1 |
C3 |
H5 |
111.657 |
| N1 |
C3 |
H7 |
107.884 |
|
N1 |
C3 |
H8 |
107.884 |
| N2 |
N1 |
C3 |
111.675 |
|
N2 |
C4 |
H6 |
111.657 |
| N2 |
C4 |
H9 |
107.884 |
|
N2 |
C4 |
H10 |
107.884 |
| H5 |
C3 |
H7 |
110.782 |
|
H5 |
C3 |
H8 |
110.782 |
| H6 |
C4 |
H9 |
110.782 |
|
H6 |
C4 |
H10 |
110.782 |
| H7 |
C3 |
H8 |
107.695 |
|
H9 |
C4 |
H10 |
107.695 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability