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

using model chemistry: QCISD/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 QCISD/aug-cc-pVDZ
 hartrees
Energy at 0K-2798.558398
Energy at 298.15K 
HF Energy-2797.537539
Nuclear repulsion energy468.377849
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 QCISD/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 750 726 54.20      
2 A1 590 571 0.96      
3 A1 357 346 29.55      
4 A1 166 161 1.11      
5 A2 354 343 0.00      
6 B1 740 717 105.99      
7 B1 241 234 14.01      
8 B2 648 627 373.95      
9 B2 389 377 13.49      

Unscaled Zero Point Vibrational Energy (zpe) 2117.0 cm-1
Scaled (by 0.9687) Zero Point Vibrational Energy (zpe) 2050.7 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 QCISD/aug-cc-pVDZ
ABC
0.17197 0.10976 0.08993

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.330
F2 0.000 1.788 0.148
F3 0.000 -1.788 0.148
F4 1.317 0.000 -0.771
F5 -1.317 0.000 -0.771

Atom - Atom Distances (Å)
  Se1 F2 F3 F4 F5
Se11.79751.79751.71691.7169
F21.79753.57652.40382.4038
F31.79753.57652.40382.4038
F41.71692.40382.40382.6347
F51.71692.40382.40382.6347

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 168.382 F2 Se1 F4 86.278
F2 Se1 F5 86.278 F3 Se1 F4 86.278
F3 Se1 F5 86.278 F4 Se1 F5 100.220
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability