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All results from a given calculation for SeF2 (Selenium difluoride)

using model chemistry: CCSD(T)=FULL/aug-cc-pVQZ

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(T)=FULL/aug-cc-pVQZ
 hartrees
Energy at 0K-2599.843447
Energy at 298.15K 
HF Energy-2598.819560
Nuclear repulsion energy205.371541
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(T)=FULL/aug-cc-pVQZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 725 695        
2 A1 276 264        
3 B2 699 669        

Unscaled Zero Point Vibrational Energy (zpe) 849.7 cm-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 814.0 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(T)=FULL/aug-cc-pVQZ
ABC
0.49202 0.27383 0.17592

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.399
F2 0.000 1.273 -0.754
F3 0.000 -1.273 -0.754

Atom - Atom Distances (Å)
  Se1 F2 F3
Se11.71771.7177
F21.71772.5458
F31.71772.5458

picture of Selenium difluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Se1 F3 95.636
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability