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

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

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=FULL/6-31G*
 hartrees
Energy at 0K-308.274647
Energy at 298.15K-308.276703
HF Energy-307.574360
Nuclear repulsion energy117.901337
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=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 A1 1652 1569 12.94      
2 A1 982 933 65.83      
3 A1 367 349 0.91      
4 A2 556 528 0.00      
5 B2 1031 979 71.42      
6 B2 785 746 52.13      

Unscaled Zero Point Vibrational Energy (zpe) 2686.8 cm-1
Scaled (by 0.9498) Zero Point Vibrational Energy (zpe) 2551.9 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=FULL/6-31G*
ABC
0.64664 0.26934 0.19014

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 0.000 1.201 -0.543
N2 0.000 0.613 0.698
N3 0.000 -0.613 0.698
F4 0.000 -1.201 -0.543

Atom - Atom Distances (Å)
  F1 N2 N3 F4
F11.37372.19842.4015
N21.37371.22682.1984
N32.19841.22681.3737
F42.40152.19841.3737

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 115.315 N2 N3 F4 115.315
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability