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

using model chemistry: CCSD=FULL/aug-cc-pVDZ

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=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-2798.575518
Energy at 298.15K 
HF Energy-2797.538692
Nuclear repulsion energy470.054669
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=FULL/aug-cc-pVDZ
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 763 763 55.35      
2 A1 600 600 0.95      
3 A1 364 364 31.05      
4 A1 169 169 1.12      
5 A2 360 360 0.00      
6 B1 752 752 106.72      
7 B1 246 246 14.46      
8 B2 660 660 383.67      
9 B2 396 396 14.60      

Unscaled Zero Point Vibrational Energy (zpe) 2154.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2154.9 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=FULL/aug-cc-pVDZ
ABC
0.17309 0.11062 0.09058

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/aug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.329
F2 0.000 1.781 0.147
F3 0.000 -1.781 0.147
F4 1.314 0.000 -0.768
F5 -1.314 0.000 -0.768

Atom - Atom Distances (Å)
  Se1 F2 F3 F4 F5
Se11.79051.79051.71141.7114
F21.79053.56252.39482.3948
F31.79053.56252.39482.3948
F41.71142.39482.39482.6271
F51.71142.39482.39482.6271

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 168.318 F2 Se1 F4 86.260
F2 Se1 F5 86.260 F3 Se1 F4 86.260
F3 Se1 F5 86.260 F4 Se1 F5 100.268
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability