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

using model chemistry: CISD/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CISD/6-311G*
 hartrees
Energy at 0K-2798.379507
Energy at 298.15K 
HF Energy-2797.544381
Nuclear repulsion energy473.955180
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 CISD/6-311G*
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 760 703 62.69      
2 A1 595 551 0.50      
3 A1 385 356 43.00      
4 A1 178 165 1.12      
5 A2 379 351 0.00      
6 B1 744 688 102.57      
7 B1 259 239 17.59      
8 B2 663 614 358.06      
9 B2 418 387 20.45      

Unscaled Zero Point Vibrational Energy (zpe) 2190.4 cm-1
Scaled (by 0.9253) Zero Point Vibrational Energy (zpe) 2026.7 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 CISD/6-311G*
ABC
0.17616 0.11267 0.09188

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.327
F2 0.000 1.767 0.138
F3 0.000 -1.767 0.138
F4 1.306 0.000 -0.756
F5 -1.306 0.000 -0.756

Atom - Atom Distances (Å)
  Se1 F2 F3 F4 F5
Se11.77751.77751.69611.6961
F21.77753.53492.37242.3724
F31.77753.53492.37242.3724
F41.69612.37242.37242.6115
F51.69612.37242.37242.6115

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 167.832 F2 Se1 F4 86.121
F2 Se1 F5 86.121 F3 Se1 F4 86.121
F3 Se1 F5 86.121 F4 Se1 F5 100.681
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability