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

using model chemistry: CCSD=FULL/aug-cc-pVTZ

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/aug-cc-pVTZ
 hartrees
Energy at 0K-308.685933
Energy at 298.15K-308.688024
HF Energy-307.703430
Nuclear repulsion energy119.361611
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/aug-cc-pVTZ
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 1676 1594 19.25      
2 A1 991 942 81.67      
3 A1 366 348 0.58      
4 A2 575 547 0.00      
5 B2 1019 969 80.86      
6 B2 802 762 72.56      

Unscaled Zero Point Vibrational Energy (zpe) 2714.6 cm-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 2581.6 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/aug-cc-pVTZ
ABC
0.67343 0.27209 0.19379

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/aug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 0.000 1.193 -0.535
N2 0.000 0.606 0.688
N3 0.000 -0.606 0.688
F4 0.000 -1.193 -0.535

Atom - Atom Distances (Å)
  F1 N2 N3 F4
F11.35742.17572.3864
N21.35741.21162.1757
N32.17571.21161.3574
F42.38642.17571.3574

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 115.642 N2 N3 F4 115.642
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability