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

using model chemistry: MP3=FULL/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2H 1Ag
Energy calculated at MP3=FULL/6-31G*
 hartrees
Energy at 0K-308.260274
Energy at 298.15K-308.262215
HF Energy-307.576601
Nuclear repulsion energy114.473420
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=FULL/6-31G*
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 1679 1576 0.00      
2 Ag 1123 1054 0.00      
3 Ag 635 596 0.00      
4 Au 378 355 3.02      
5 Bu 1088 1021 172.93      
6 Bu 439 412 8.87      

Unscaled Zero Point Vibrational Energy (zpe) 2670.8 cm-1
Scaled (by 0.9383) Zero Point Vibrational Energy (zpe) 2506.0 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 MP3=FULL/6-31G*
ABC
2.50848 0.15709 0.14783

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31G*

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 0.593 1.482 0.000
N2 0.593 0.128 0.000
N3 -0.593 -0.128 0.000
F4 -0.593 -1.482 0.000

Atom - Atom Distances (Å)
  F1 N2 N3 F4
F11.35381.99973.1926
N21.35381.21281.9997
N31.99971.21281.3538
F43.19261.99971.3538

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 102.228 N2 N3 F4 102.228
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability