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

using model chemistry: CCSD(T)=FULL/6-311+G(3df,2p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCSD(T)=FULL/6-311+G(3df,2p)
 hartrees
Energy at 0K-2799.371230
Energy at 298.15K 
HF Energy-2797.635463
Nuclear repulsion energy476.053468
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 CCSD(T)=FULL/6-311+G(3df,2p)
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 754 754        
2 A1 581 581        
3 A1 372 372        
4 A1 174 174        
5 A2 371 371        
6 B1 744 744        
7 B1 253 253        
8 B2 637 637        
9 B2 405 405        

Unscaled Zero Point Vibrational Energy (zpe) 2145.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2145.3 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 CCSD(T)=FULL/6-311+G(3df,2p)
ABC
0.17799 0.11353 0.09270

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/6-311+G(3df,2p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.326
F2 0.000 1.761 0.137
F3 0.000 -1.761 0.137
F4 1.298 0.000 -0.753
F5 -1.298 0.000 -0.753

Atom - Atom Distances (Å)
  Se1 F2 F3 F4 F5
Se11.77091.77091.68771.6877
F21.77093.52162.36162.3616
F31.77093.52162.36162.3616
F41.68772.36162.36162.5964
F51.68772.36162.36162.5964

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 167.754 F2 Se1 F4 86.092
F2 Se1 F5 86.092 F3 Se1 F4 86.092
F3 Se1 F5 86.092 F4 Se1 F5 100.565
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability