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All results from a given calculation for N2F2 ((Z)-Difluorodiazene)

using model chemistry: CCSD/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCSD/6-31G(2df,p)
 hartrees
Energy at 0K-308.439871
Energy at 298.15K-308.441971
Nuclear repulsion energy 
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 CCSD/6-31G(2df,p)
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 1648 1558 14.47      
2 A1 1015 960 66.17      
3 A1 371 351 0.70      
4 A2 574 542 0.00      
5 B2 1045 988 76.21      
6 B2 813 769 50.28      

Unscaled Zero Point Vibrational Energy (zpe) 2732.9 cm-1
Scaled (by 0.9455) Zero Point Vibrational Energy (zpe) 2584.0 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 CCSD/6-31G(2df,p)
ABC
0.66964 0.27375 0.19431

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 0.000 1.183 -0.539
N2 0.000 0.610 0.693
N3 0.000 -0.610 0.693
F4 0.000 -1.183 -0.539

Atom - Atom Distances (Å)
  F1 N2 N3 F4
F11.35792.17472.3651
N21.35791.22002.1747
N32.17471.22001.3579
F42.36512.17471.3579

picture of (Z)-Difluorodiazene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F1 N2 N3 114.940 N2 N3 F4 114.940
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability