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

using model chemistry: B2PLYP=FULL/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B2PLYP=FULL/TZVP
 hartrees
Energy at 0K-2600.781795
Energy at 298.15K 
HF Energy-2600.540575
Nuclear repulsion energy200.473883
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 B2PLYP=FULL/TZVP
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 667 636 50.52 11.57 0.16 0.28
2 A1 251 239 6.01 2.28 0.71 0.83
3 B2 638 609 96.86 7.35 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 778.0 cm-1
Scaled (by 0.9542) Zero Point Vibrational Energy (zpe) 742.3 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 B2PLYP=FULL/TZVP
ABC
0.48243 0.25581 0.16717

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.403
F2 0.000 1.317 -0.762
F3 0.000 -1.317 -0.762

Atom - Atom Distances (Å)
  Se1 F2 F3
Se11.75821.7582
F21.75822.6339
F31.75822.6339

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 97.013
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability