All results from a given calculation for CH3NNCH3 ((Z)-1,2-Dimethyldiazene)
using model chemistry: MP3/6-31G*
19 10 17 12 22
States and conformations
| State |
Conformation |
minimum conformation |
conformer description |
state description |
| 1 |
1 |
yes |
C2V |
1A1 |
Energy calculated at MP3/6-31G*
| | hartrees |
| Energy at 0K | -188.661338 |
| Energy at 298.15K | |
| HF Energy | -188.047019 |
| Nuclear repulsion energy | 122.142202 |
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 MP3/6-31G*
Geometric Data calculated at MP3/6-31G*
Point Group is C2v
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| N1 |
0.000 |
0.623 |
-0.784 |
| N2 |
0.000 |
-0.623 |
-0.784 |
| C3 |
0.000 |
1.353 |
0.504 |
| C4 |
0.000 |
-1.353 |
0.504 |
| H5 |
0.000 |
2.416 |
0.268 |
| H6 |
0.000 |
-2.416 |
0.268 |
| H7 |
-0.890 |
1.114 |
1.097 |
| H8 |
0.890 |
1.114 |
1.097 |
| H9 |
0.890 |
-1.114 |
1.097 |
| H10 |
-0.890 |
-1.114 |
1.097 |
Atom - Atom Distances (Å)
| |
N1 |
N2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| N1 | | 1.2457 | 1.4799 | 2.3580 | 2.0791 | 3.2160 | 2.1376 | 2.1376 | 2.7102 | 2.7102 |
N2 | 1.2457 | | 2.3580 | 1.4799 | 3.2160 | 2.0791 | 2.7102 | 2.7102 | 2.1376 | 2.1376 | C3 | 1.4799 | 2.3580 | | 2.7053 | 1.0895 | 3.7764 | 1.0957 | 1.0957 | 2.6885 | 2.6885 | C4 | 2.3580 | 1.4799 | 2.7053 | | 3.7764 | 1.0895 | 2.6885 | 2.6885 | 1.0957 | 1.0957 | H5 | 2.0791 | 3.2160 | 1.0895 | 3.7764 | | 4.8327 | 1.7818 | 1.7818 | 3.7339 | 3.7339 | H6 | 3.2160 | 2.0791 | 3.7764 | 1.0895 | 4.8327 | | 3.7339 | 3.7339 | 1.7818 | 1.7818 | H7 | 2.1376 | 2.7102 | 1.0957 | 2.6885 | 1.7818 | 3.7339 | | 1.7795 | 2.8515 | 2.2281 | H8 | 2.1376 | 2.7102 | 1.0957 | 2.6885 | 1.7818 | 3.7339 | 1.7795 | | 2.2281 | 2.8515 | H9 | 2.7102 | 2.1376 | 2.6885 | 1.0957 | 3.7339 | 1.7818 | 2.8515 | 2.2281 | | 1.7795 | H10 | 2.7102 | 2.1376 | 2.6885 | 1.0957 | 3.7339 | 1.7818 | 2.2281 | 2.8515 | 1.7795 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| N1 |
N2 |
C4 |
119.548 |
|
N1 |
C3 |
H5 |
107.057 |
| N1 |
C3 |
H7 |
111.321 |
|
N1 |
C3 |
H8 |
111.321 |
| N2 |
N1 |
C3 |
119.548 |
|
N2 |
C4 |
H6 |
107.057 |
| N2 |
C4 |
H9 |
111.321 |
|
N2 |
C4 |
H10 |
111.321 |
| H5 |
C3 |
H7 |
109.252 |
|
H5 |
C3 |
H8 |
109.252 |
| H6 |
C4 |
H9 |
109.252 |
|
H6 |
C4 |
H10 |
109.252 |
| H7 |
C3 |
H8 |
108.596 |
|
H9 |
C4 |
H10 |
108.596 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability