All results from a given calculation for CH3NNCH3 ((Z)-1,2-Dimethyldiazene)
using model chemistry: MP3=FULL/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=FULL/6-31G*
| hartrees |
Energy at 0K | -188.677036 |
Energy at 298.15K | |
HF Energy | -188.047191 |
Nuclear repulsion energy | 122.248286 |
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/6-31G*
Geometric Data calculated at MP3=FULL/6-31G*
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 |
1.351 |
0.503 |
C4 |
0.000 |
-1.351 |
0.503 |
H5 |
0.000 |
2.415 |
0.268 |
H6 |
0.000 |
-2.415 |
0.268 |
H7 |
-0.889 |
1.113 |
1.096 |
H8 |
0.889 |
1.113 |
1.096 |
H9 |
0.889 |
-1.113 |
1.096 |
H10 |
-0.889 |
-1.113 |
1.096 |
Atom - Atom Distances (Å)
|
N1 |
N2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
N1 | | 1.2449 | 1.4780 | 2.3555 | 2.0779 | 3.2140 | 2.1360 | 2.1360 | 2.7079 | 2.7079 |
N2 | 1.2449 | | 2.3555 | 1.4780 | 3.2140 | 2.0779 | 2.7079 | 2.7079 | 2.1360 | 2.1360 | C3 | 1.4780 | 2.3555 | | 2.7022 | 1.0892 | 3.7732 | 1.0954 | 1.0954 | 2.6856 | 2.6856 | C4 | 2.3555 | 1.4780 | 2.7022 | | 3.7732 | 1.0892 | 2.6856 | 2.6856 | 1.0954 | 1.0954 | H5 | 2.0779 | 3.2140 | 1.0892 | 3.7732 | | 4.8295 | 1.7810 | 1.7810 | 3.7307 | 3.7307 | H6 | 3.2140 | 2.0779 | 3.7732 | 1.0892 | 4.8295 | | 3.7307 | 3.7307 | 1.7810 | 1.7810 | H7 | 2.1360 | 2.7079 | 1.0954 | 2.6856 | 1.7810 | 3.7307 | | 1.7787 | 2.8487 | 2.2251 | H8 | 2.1360 | 2.7079 | 1.0954 | 2.6856 | 1.7810 | 3.7307 | 1.7787 | | 2.2251 | 2.8487 | H9 | 2.7079 | 2.1360 | 2.6856 | 1.0954 | 3.7307 | 1.7810 | 2.8487 | 2.2251 | | 1.7787 | H10 | 2.7079 | 2.1360 | 2.6856 | 1.0954 | 3.7307 | 1.7810 | 2.2251 | 2.8487 | 1.7787 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
N2 |
C4 |
119.539 |
|
N1 |
C3 |
H5 |
107.100 |
N1 |
C3 |
H7 |
111.338 |
|
N1 |
C3 |
H8 |
111.338 |
N2 |
N1 |
C3 |
119.539 |
|
N2 |
C4 |
H6 |
107.100 |
N2 |
C4 |
H9 |
111.338 |
|
N2 |
C4 |
H10 |
111.338 |
H5 |
C3 |
H7 |
109.229 |
|
H5 |
C3 |
H8 |
109.229 |
H6 |
C4 |
H9 |
109.229 |
|
H6 |
C4 |
H10 |
109.229 |
H7 |
C3 |
H8 |
108.565 |
|
H9 |
C4 |
H10 |
108.565 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability