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

using model chemistry: MP2/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/6-311G*
 hartrees
Energy at 0K-2599.195700
Energy at 298.15K 
HF Energy-2598.658180
Nuclear repulsion energy199.060974
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 MP2/6-311G*
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 671 637 39.06 9.86 0.16 0.28
2 A1 253 240 7.01 1.94 0.71 0.83
3 B2 652 619 74.24 7.13 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 787.6 cm-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 748.4 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 MP2/6-311G*
ABC
0.48493 0.24900 0.16452

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.402
F2 0.000 1.335 -0.760
F3 0.000 -1.335 -0.760

Atom - Atom Distances (Å)
  Se1 F2 F3
Se11.76971.7697
F21.76972.6697
F31.76972.6697

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 97.927
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability