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

using model chemistry: CCSD=FULL/cc-pVDZ

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=FULL/cc-pVDZ
 hartrees
Energy at 0K-2599.160866
Energy at 298.15K 
HF Energy-2598.629787
Nuclear repulsion energy199.976990
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=FULL/cc-pVDZ
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 710 710 37.49      
2 A1 262 262 7.86      
3 B2 697 697 70.43      

Unscaled Zero Point Vibrational Energy (zpe) 834.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 834.2 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=FULL/cc-pVDZ
ABC
0.47917 0.25486 0.16637

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.405
F2 0.000 1.319 -0.764
F3 0.000 -1.319 -0.764

Atom - Atom Distances (Å)
  Se1 F2 F3
Se11.76261.7626
F21.76262.6388
F31.76262.6388

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 96.927
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability