All results from a given calculation for N2H4 (Hydrazine)
using model chemistry: PM3
19 10 17 12 22
States and conformations
State |
Conformation |
minimum conformation |
conformer description |
state description |
Energy calculated at PM3
| hartrees |
Energy at 0K | |
Energy at 298.15K | 0.032933 |
HF Energy | 0.032933 |
Nuclear repulsion energy | 35.502528 |
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 PM3
Geometric Data calculated at PM3
Point Group is C2
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
N1 |
0.000 |
0.720 |
0.000 |
N2 |
0.000 |
-0.720 |
0.000 |
H3 |
0.515 |
1.005 |
0.810 |
H4 |
-0.515 |
-1.005 |
0.810 |
H5 |
0.513 |
1.005 |
-0.810 |
H6 |
-0.513 |
-1.005 |
-0.810 |
Atom - Atom Distances (Å)
|
N1 |
N2 |
H3 |
H4 |
H5 |
H6 |
N1 | | 1.4401 | 1.0007 | 1.9737 | 1.0006 | 1.9737 |
N2 | 1.4401 | | 1.9737 | 1.0007 | 1.9737 | 1.0006 | H3 | 1.0007 | 1.9737 | | 2.2579 | 1.6199 | 2.7784 | H4 | 1.9737 | 1.0007 | 2.2579 | | 2.7784 | 1.6199 | H5 | 1.0006 | 1.9737 | 1.6199 | 2.7784 | | 2.2568 | H6 | 1.9737 | 1.0006 | 2.7784 | 1.6199 | 2.2568 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
N2 |
H4 |
106.535 |
|
N1 |
N2 |
H6 |
106.535 |
N2 |
N1 |
H3 |
106.535 |
|
N2 |
N1 |
H5 |
106.535 |
H3 |
N1 |
H5 |
108.077 |
|
H4 |
N2 |
H6 |
108.077 |
Electronic energy levels
Electronic state
Charges, Dipole, Quadrupole and Polarizability