All results from a given calculation for CH3NNCH3 ((Z)-1,2-Dimethyldiazene)
using model chemistry: CCSD(T)=FULL/TZVP
19 10 17 12 22
States and conformations
| State |
Conformation |
minimum conformation |
conformer description |
state description |
| 1 |
1 |
yes |
C2V |
1A1 |
Energy calculated at CCSD(T)=FULL/TZVP
| | hartrees |
| Energy at 0K | -188.899679 |
| Energy at 298.15K | |
| HF Energy | -188.107145 |
| Nuclear repulsion energy | 121.990139 |
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 CCSD(T)=FULL/TZVP
Geometric Data calculated at CCSD(T)=FULL/TZVP
Point Group is C2v
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| N1 |
0.000 |
0.625 |
-0.789 |
| N2 |
0.000 |
-0.625 |
-0.789 |
| C3 |
0.000 |
1.349 |
0.508 |
| C4 |
0.000 |
-1.349 |
0.508 |
| H5 |
0.000 |
2.413 |
0.283 |
| H6 |
0.000 |
-2.413 |
0.283 |
| H7 |
-0.889 |
1.103 |
1.097 |
| H8 |
0.889 |
1.103 |
1.097 |
| H9 |
0.889 |
-1.103 |
1.097 |
| H10 |
-0.889 |
-1.103 |
1.097 |
Atom - Atom Distances (Å)
| |
N1 |
N2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| N1 | | 1.2495 | 1.4862 | 2.3622 | 2.0852 | 3.2215 | 2.1391 | 2.1391 | 2.7076 | 2.7076 |
N2 | 1.2495 | | 2.3622 | 1.4862 | 3.2215 | 2.0852 | 2.7076 | 2.7076 | 2.1391 | 2.1391 | C3 | 1.4862 | 2.3622 | | 2.6982 | 1.0874 | 3.7688 | 1.0941 | 1.0941 | 2.6735 | 2.6735 | C4 | 2.3622 | 1.4862 | 2.6982 | | 3.7688 | 1.0874 | 2.6735 | 2.6735 | 1.0941 | 1.0941 | H5 | 2.0852 | 3.2215 | 1.0874 | 3.7688 | | 4.8259 | 1.7800 | 1.7800 | 3.7163 | 3.7163 | H6 | 3.2215 | 2.0852 | 3.7688 | 1.0874 | 4.8259 | | 3.7163 | 3.7163 | 1.7800 | 1.7800 | H7 | 2.1391 | 2.7076 | 1.0941 | 2.6735 | 1.7800 | 3.7163 | | 1.7778 | 2.8327 | 2.2053 | H8 | 2.1391 | 2.7076 | 1.0941 | 2.6735 | 1.7800 | 3.7163 | 1.7778 | | 2.2053 | 2.8327 | H9 | 2.7076 | 2.1391 | 2.6735 | 1.0941 | 3.7163 | 1.7800 | 2.8327 | 2.2053 | | 1.7778 | H10 | 2.7076 | 2.1391 | 2.6735 | 1.0941 | 3.7163 | 1.7800 | 2.2053 | 2.8327 | 1.7778 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| N1 |
N2 |
C4 |
119.169 |
|
N1 |
C3 |
H5 |
107.224 |
| N1 |
C3 |
H7 |
111.084 |
|
N1 |
C3 |
H8 |
111.084 |
| N2 |
N1 |
C3 |
119.169 |
|
N2 |
C4 |
H6 |
107.224 |
| N2 |
C4 |
H9 |
111.084 |
|
N2 |
C4 |
H10 |
111.084 |
| H5 |
C3 |
H7 |
109.370 |
|
H5 |
C3 |
H8 |
109.370 |
| H6 |
C4 |
H9 |
109.370 |
|
H6 |
C4 |
H10 |
109.370 |
| H7 |
C3 |
H8 |
108.679 |
|
H9 |
C4 |
H10 |
108.679 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability