All results from a given calculation for N2F2 (Dinitrogen difluoride, (E)-)
using model chemistry: MP2/6-31+G**
19 10 17 12 22
States and conformations
State |
Conformation |
minimum conformation |
conformer description |
state description |
1 |
1 |
yes |
C2H |
1Ag |
Energy calculated at MP2/6-31+G**
| hartrees |
Energy at 0K | -308.281473 |
Energy at 298.15K | |
HF Energy | -307.584016 |
Nuclear repulsion energy | 112.991918 |
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 MP2/6-31+G**
Geometric Data calculated at MP2/6-31+G**
Point Group is C2h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
F1 |
0.605 |
1.555 |
0.000 |
N2 |
0.605 |
0.155 |
0.000 |
N3 |
-0.605 |
-0.155 |
0.000 |
F4 |
-0.605 |
-1.555 |
0.000 |
Atom - Atom Distances (Å)
|
F1 |
N2 |
N3 |
F4 |
F1 | | 1.4005 | 2.0951 | 3.3376 |
N2 | 1.4005 | | 1.2498 | 2.0951 | N3 | 2.0951 | 1.2498 | | 1.4005 | F4 | 3.3376 | 2.0951 | 1.4005 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
F1 |
N2 |
N3 |
104.324 |
|
N2 |
N3 |
F4 |
104.324 |
Electronic energy levels
Electronic state
Charges, Dipole, Quadrupole and Polarizability