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

using model chemistry: CISD/daug-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 CISD/daug-cc-pVTZ
 hartrees
Energy at 0K-2599.467305
Energy at 298.15K 
HF Energy-2598.801109
Nuclear repulsion energy206.830945
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 CISD/daug-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 771 771 71.60      
2 A1 292 292 6.16      
3 B2 741 741 114.10      

Unscaled Zero Point Vibrational Energy (zpe) 901.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 901.9 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 CISD/daug-cc-pVTZ
ABC
0.49531 0.27921 0.17856

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.398
F2 0.000 1.261 -0.752
F3 0.000 -1.261 -0.752

Atom - Atom Distances (Å)
  Se1 F2 F3
Se11.70601.7060
F21.70602.5211
F31.70602.5211

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 95.271
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability