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

using model chemistry: MP2=FULL/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 MP2=FULL/cc-pVTZ
 hartrees
Energy at 0K-308.653997
Energy at 298.15K-308.656050
HF Energy-307.696212
Nuclear repulsion energy118.417925
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 MP2=FULL/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 1533 1456 19.09      
2 A1 958 909 80.09      
3 A1 348 330 0.53      
4 A2 575 545 0.00      
5 B2 1005 954 64.08      
6 B2 783 744 75.50      

Unscaled Zero Point Vibrational Energy (zpe) 2600.4 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 2468.8 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 MP2=FULL/cc-pVTZ
ABC
0.66874 0.26592 0.19026

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 0.000 1.222 -0.533
N2 0.000 0.610 0.685
N3 0.000 -0.610 0.685
F4 0.000 -1.222 -0.533

Atom - Atom Distances (Å)
  F1 N2 N3 F4
F11.36232.19932.4435
N21.36231.22002.1993
N32.19931.22001.3623
F42.44352.19931.3623

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 116.683 N2 N3 F4 116.683
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability