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

using model chemistry: QCISD/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 QCISD/cc-pVTZ
 hartrees
Energy at 0K-308.606275
Energy at 298.15K-308.608356
HF Energy-307.697152
Nuclear repulsion energy118.762009
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/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 1644 1571 17.42      
2 A1 986 942 77.90      
3 A1 359 343 0.75      
4 A2 574 549 0.00      
5 B2 1023 978 84.52      
6 B2 796 761 68.75      

Unscaled Zero Point Vibrational Energy (zpe) 2691.6 cm-1
Scaled (by 0.9555) Zero Point Vibrational Energy (zpe) 2571.8 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 QCISD/cc-pVTZ
ABC
0.66962 0.26841 0.19160

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 0.000 1.212 -0.534
N2 0.000 0.609 0.687
N3 0.000 -0.609 0.687
F4 0.000 -1.212 -0.534

Atom - Atom Distances (Å)
  F1 N2 N3 F4
F11.36152.19202.4240
N21.36151.21752.1920
N32.19201.21751.3615
F42.42402.19201.3615

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 116.301 N2 N3 F4 116.301
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability