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

using model chemistry: G2

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at G2
 hartrees
Energy at 0K-2599.453017
Energy at 298.15K-2599.448565
HF Energy-2596.395491
Nuclear repulsion energy206.606315
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 HF/6-31G*
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 811 765 64.24 10.47 0.16 0.28
2 A1 300 283 8.74 0.94 0.71 0.83
3 B2 792 747 102.11 7.03 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 952.0 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 896.9 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 MP2=FULL/6-31G*
ABC
0.49747 0.25831 0.17003

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.397
F2 0.000 1.311 -0.750
F3 0.000 -1.311 -0.750

Atom - Atom Distances (Å)
  Se1 F2 F3
Se11.74171.7417
F21.74172.6211
F31.74172.6211

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 95.852
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability