All results from a given calculation for C4H4N2 (Pyridazine)
using model chemistry: MP3/6-31+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 MP3/6-31+G**
| | hartrees |
| Energy at 0K | -263.521276 |
| Energy at 298.15K | |
| HF Energy | -262.654542 |
| Nuclear repulsion energy | 207.869250 |
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 MP3/6-31+G**
Geometric Data calculated at MP3/6-31+G**
Point Group is C2v
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| C1 |
0.000 |
0.690 |
1.182 |
| C2 |
0.000 |
-0.690 |
1.182 |
| C3 |
0.000 |
-1.323 |
-0.071 |
| C4 |
0.000 |
1.323 |
-0.071 |
| H5 |
0.000 |
1.269 |
2.094 |
| H6 |
0.000 |
-1.269 |
2.094 |
| H7 |
0.000 |
-2.401 |
-0.150 |
| H8 |
0.000 |
2.401 |
-0.150 |
| N9 |
0.000 |
0.668 |
-1.230 |
| N10 |
0.000 |
-0.668 |
-1.230 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
N9 |
N10 |
| C1 | | 1.3801 | 2.3709 | 1.4037 | 1.0798 | 2.1605 | 3.3657 | 2.1683 | 2.4121 | 2.7679 |
C2 | 1.3801 | | 1.4037 | 2.3709 | 2.1605 | 1.0798 | 2.1683 | 3.3657 | 2.7679 | 2.4121 | C3 | 2.3709 | 1.4037 | | 2.6454 | 3.3766 | 2.1654 | 1.0809 | 3.7242 | 2.3031 | 1.3313 | C4 | 1.4037 | 2.3709 | 2.6454 | | 2.1654 | 3.3766 | 3.7242 | 1.0809 | 1.3313 | 2.3031 | H5 | 1.0798 | 2.1605 | 3.3766 | 2.1654 | | 2.5373 | 4.3012 | 2.5135 | 3.3776 | 3.8466 | H6 | 2.1605 | 1.0798 | 2.1654 | 3.3766 | 2.5373 | | 2.5135 | 4.3012 | 3.8466 | 3.3776 | H7 | 3.3657 | 2.1683 | 1.0809 | 3.7242 | 4.3012 | 2.5135 | | 4.8014 | 3.2527 | 2.0419 | H8 | 2.1683 | 3.3657 | 3.7242 | 1.0809 | 2.5135 | 4.3012 | 4.8014 | | 2.0419 | 3.2527 | N9 | 2.4121 | 2.7679 | 2.3031 | 1.3313 | 3.3776 | 3.8466 | 3.2527 | 2.0419 | | 1.3351 | N10 | 2.7679 | 2.4121 | 1.3313 | 2.3031 | 3.8466 | 3.3776 | 2.0419 | 3.2527 | 1.3351 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| C1 |
C2 |
C3 |
116.788 |
|
C1 |
C2 |
H6 |
122.402 |
| C1 |
C4 |
H8 |
120.999 |
|
C1 |
C4 |
N9 |
123.734 |
| C2 |
C1 |
C4 |
116.788 |
|
C2 |
C1 |
H5 |
122.402 |
| C2 |
C3 |
H7 |
120.999 |
|
C2 |
C3 |
N10 |
123.734 |
| C3 |
C2 |
H6 |
120.810 |
|
C3 |
N10 |
N9 |
119.478 |
| C4 |
C1 |
H5 |
120.810 |
|
C4 |
N9 |
N10 |
119.478 |
| H7 |
C3 |
N10 |
115.267 |
|
H8 |
C4 |
N9 |
115.267 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability