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

using model chemistry: QCISD/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2H 1Ag
Energy calculated at QCISD/6-311G*
 hartrees
Energy at 0K-308.423126
Energy at 298.15K-308.425069
HF Energy-307.657772
Nuclear repulsion energy114.903337
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 QCISD/6-311G*
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 1625 1556 0.00      
2 Ag 1110 1062 0.00      
3 Ag 630 603 0.00      
4 Au 378 361 3.52      
5 Bu 1055 1010 195.84      
6 Bu 443 424 11.82      

Unscaled Zero Point Vibrational Energy (zpe) 2619.9 cm-1
Scaled (by 0.9574) Zero Point Vibrational Energy (zpe) 2508.3 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 QCISD/6-311G*
ABC
2.55774 0.15773 0.14857

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-311G*

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 0.593 1.535 0.000
N2 0.593 0.163 0.000
N3 -0.593 -0.163 0.000
F4 -0.593 -1.535 0.000

Atom - Atom Distances (Å)
  F1 N2 N3 F4
F11.37162.07133.2907
N21.37161.23042.0713
N32.07131.23041.3716
F43.29072.07131.3716

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 105.377 N2 N3 F4 105.377
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability