All results from a given calculation for CH3NNCH3 ((Z)-1,2-Dimethyldiazene)
using model chemistry: MP3=FULL/6-31+G**
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=FULL/6-31+G**
| | hartrees |
| Energy at 0K | -188.739648 |
| Energy at 298.15K | |
| HF Energy | -188.061724 |
| Nuclear repulsion energy | 122.458244 |
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=FULL/6-31+G**
Geometric Data calculated at MP3=FULL/6-31+G**
Point Group is C2v
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| N1 |
0.000 |
0.622 |
-0.783 |
| N2 |
0.000 |
-0.622 |
-0.783 |
| C3 |
0.000 |
1.349 |
0.504 |
| C4 |
0.000 |
-1.349 |
0.504 |
| H5 |
0.000 |
2.407 |
0.273 |
| H6 |
0.000 |
-2.407 |
0.273 |
| H7 |
-0.885 |
1.109 |
1.092 |
| H8 |
0.885 |
1.109 |
1.092 |
| H9 |
0.885 |
-1.109 |
1.092 |
| H10 |
-0.885 |
-1.109 |
1.092 |
Atom - Atom Distances (Å)
| |
N1 |
N2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| N1 | | 1.2444 | 1.4777 | 2.3540 | 2.0738 | 3.2081 | 2.1293 | 2.1293 | 2.7006 | 2.7006 |
N2 | 1.2444 | | 2.3540 | 1.4777 | 3.2081 | 2.0738 | 2.7006 | 2.7006 | 2.1293 | 2.1293 | C3 | 1.4777 | 2.3540 | | 2.6983 | 1.0831 | 3.7635 | 1.0897 | 1.0897 | 2.6777 | 2.6777 | C4 | 2.3540 | 1.4777 | 2.6983 | | 3.7635 | 1.0831 | 2.6777 | 2.6777 | 1.0897 | 1.0897 | H5 | 2.0738 | 3.2081 | 1.0831 | 3.7635 | | 4.8146 | 1.7722 | 1.7722 | 3.7170 | 3.7170 | H6 | 3.2081 | 2.0738 | 3.7635 | 1.0831 | 4.8146 | | 3.7170 | 3.7170 | 1.7722 | 1.7722 | H7 | 2.1293 | 2.7006 | 1.0897 | 2.6777 | 1.7722 | 3.7170 | | 1.7710 | 2.8377 | 2.2173 | H8 | 2.1293 | 2.7006 | 1.0897 | 2.6777 | 1.7722 | 3.7170 | 1.7710 | | 2.2173 | 2.8377 | H9 | 2.7006 | 2.1293 | 2.6777 | 1.0897 | 3.7170 | 1.7722 | 2.8377 | 2.2173 | | 1.7710 | H10 | 2.7006 | 2.1293 | 2.6777 | 1.0897 | 3.7170 | 1.7722 | 2.2173 | 2.8377 | 1.7710 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| N1 |
N2 |
C4 |
119.468 |
|
N1 |
C3 |
H5 |
107.158 |
| N1 |
C3 |
H7 |
111.167 |
|
N1 |
C3 |
H8 |
111.167 |
| N2 |
N1 |
C3 |
119.468 |
|
N2 |
C4 |
H6 |
107.158 |
| N2 |
C4 |
H9 |
111.167 |
|
N2 |
C4 |
H10 |
111.167 |
| H5 |
C3 |
H7 |
109.306 |
|
H5 |
C3 |
H8 |
109.306 |
| H6 |
C4 |
H9 |
109.306 |
|
H6 |
C4 |
H10 |
109.306 |
| H7 |
C3 |
H8 |
108.701 |
|
H9 |
C4 |
H10 |
108.701 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability