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

using model chemistry: CCSD/6-31G(2df,p)

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/6-31G(2df,p)
 hartrees
Energy at 0K-2796.570539
Energy at 298.15K 
HF Energy-2795.475830
Nuclear repulsion energy482.838371
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/6-31G(2df,p)
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 815 770 52.31      
2 A1 637 603 0.47      
3 A1 410 387 31.24      
4 A1 192 182 0.57      
5 A2 404 382 0.00      
6 B1 803 759 93.51      
7 B1 278 263 11.36      
8 B2 713 674 307.51      
9 B2 441 417 18.19      

Unscaled Zero Point Vibrational Energy (zpe) 2346.0 cm-1
Scaled (by 0.9455) Zero Point Vibrational Energy (zpe) 2218.1 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/6-31G(2df,p)
ABC
0.18205 0.11712 0.09568

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.324
F2 0.000 1.730 0.135
F3 0.000 -1.730 0.135
F4 1.282 0.000 -0.746
F5 -1.282 0.000 -0.746

Atom - Atom Distances (Å)
  Se1 F2 F3 F4 F5
Se11.74061.74061.66961.6696
F21.74063.46062.32652.3265
F31.74063.46062.32652.3265
F41.66962.32652.32652.5634
F51.66962.32652.32652.5634

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 167.535 F2 Se1 F4 86.011
F2 Se1 F5 86.011 F3 Se1 F4 86.011
F3 Se1 F5 86.011 F4 Se1 F5 100.292
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability