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All results from a given calculation for SeF4 (Selenium tetrafluoride)

using model chemistry: MP3=FULL/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP3=FULL/6-31+G**
 hartrees
Energy at 0K-2796.199028
Energy at 298.15K 
HF Energy-2795.307688
Nuclear repulsion energy473.943715
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 MP3=FULL/6-31+G**
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 797 743 62.19      
2 A1 606 565 0.29      
3 A1 379 353 34.06      
4 A1 195 182 2.86      
5 A2 370 345 0.00      
6 B1 786 732 107.03      
7 B1 242 225 16.04      
8 B2 644 600 412.39      
9 B2 417 389 15.10      

Unscaled Zero Point Vibrational Energy (zpe) 2218.3 cm-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 2066.6 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 MP3=FULL/6-31+G**
ABC
0.17778 0.11068 0.09260

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.325
F2 0.000 1.775 0.167
F3 0.000 -1.775 0.167
F4 1.280 0.000 -0.780
F5 -1.280 0.000 -0.780

Atom - Atom Distances (Å)
  Se1 F2 F3 F4 F5
Se11.78241.78241.69081.6908
F21.78243.55082.38492.3849
F31.78243.55082.38492.3849
F41.69082.38492.38492.5606
F51.69082.38492.38492.5606

picture of Selenium tetrafluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Se1 F3 169.855 F2 Se1 F4 86.689
F2 Se1 F5 86.689 F3 Se1 F4 86.689
F3 Se1 F5 86.689 F4 Se1 F5 98.436
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability