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All results from a given calculation for SeF (Selenium monofluoride)

using model chemistry: MP2=FULL/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 2Π
Energy calculated at MP2=FULL/3-21G
 hartrees
Energy at 0K-2487.509845
Energy at 298.15K-2487.508078
HF Energy-2487.350251
Nuclear repulsion energy91.246819
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=FULL/3-21G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σ 700 668 19.09      

Unscaled Zero Point Vibrational Energy (zpe) 349.9 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 334.0 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/3-21G
B
0.34873

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/3-21G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.371
F2 0.000 0.000 -1.403

Atom - Atom Distances (Å)
  Se1 F2
Se11.7746
F21.7746

picture of Selenium monofluoride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability