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

using model chemistry: QCISD/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 QCISD/aug-cc-pVTZ
 hartrees
Energy at 0K-308.631187
Energy at 298.15K-308.633253
HF Energy-307.701594
Nuclear repulsion energy118.656984
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/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 1639 1577 19.83      
2 A1 972 935 81.50      
3 A1 358 345 0.49      
4 A2 568 547 0.00      
5 B2 1004 967 79.94      
6 B2 785 755 75.50      

Unscaled Zero Point Vibrational Energy (zpe) 2663.2 cm-1
Scaled (by 0.9624) Zero Point Vibrational Energy (zpe) 2563.1 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/aug-cc-pVTZ
ABC
0.66512 0.26899 0.19153

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 0.000 1.207 -0.536
N2 0.000 0.609 0.689
N3 0.000 -0.609 0.689
F4 0.000 -1.207 -0.536

Atom - Atom Distances (Å)
  F1 N2 N3 F4
F11.36302.19002.4139
N21.36301.21732.1900
N32.19001.21731.3630
F42.41392.19001.3630

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 116.036 N2 N3 F4 116.036
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability