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All results from a given calculation for N2F2 (Dinitrogen difluoride, (E)-)

using model chemistry: MP2=FULL/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=FULL/6-31+G**
 hartrees
Energy at 0K-308.293669
Energy at 298.15K-308.295523
HF Energy-307.584463
Nuclear repulsion energy113.088095
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=FULL/6-31+G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Ag 1491 1400 0.00      
2 Ag 1012 950 0.00      
3 Ag 601 564 0.00      
4 Au 357 336 3.12      
5 Bu 1001 940 211.50      
6 Bu 416 390 9.53      

Unscaled Zero Point Vibrational Energy (zpe) 2438.6 cm-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 2290.3 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at MP2=FULL/6-31+G**
ABC
2.40785 0.15399 0.14473

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31+G**

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 0.605 1.553 0.000
N2 0.605 0.151 0.000
N3 -0.605 -0.151 0.000
F4 -0.605 -1.553 0.000

Atom - Atom Distances (Å)
  F1 N2 N3 F4
F11.40272.08993.3340
N21.40271.24702.0899
N32.08991.24701.4027
F43.33402.08991.4027

picture of Dinitrogen difluoride, (E)- state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F1 N2 N3 103.979 N2 N3 F4 103.979
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability