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

using model chemistry: B2PLYP=FULLultrafine/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B2PLYP=FULLultrafine/6-31G
 hartrees
Energy at 0K-2797.491850
Energy at 298.15K 
HF Energy-2797.278854
Nuclear repulsion energy454.733758
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 B2PLYP=FULLultrafine/6-31G
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 658 658 27.62 19.29 0.01 0.02
2 A1 555 555 0.11 14.43 0.51 0.68
3 A1 318 318 41.37 1.70 0.56 0.72
4 A1 91 91 0.59 0.94 0.74 0.85
5 A2 330 330 0.00 3.60 0.75 0.86
6 B1 680 680 63.93 6.83 0.75 0.86
7 B1 237 237 19.41 0.00 0.75 0.86
8 B2 645 645 182.56 1.44 0.75 0.86
9 B2 348 348 17.38 1.64 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1930.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1930.4 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 B2PLYP=FULLultrafine/6-31G
ABC
0.15606 0.11056 0.08253

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/6-31G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.349
F2 0.000 1.809 0.035
F3 0.000 -1.809 0.035
F4 1.450 0.000 -0.695
F5 -1.450 0.000 -0.695

Atom - Atom Distances (Å)
  Se1 F2 F3 F4 F5
Se11.83621.83621.78721.7872
F21.83623.61832.43102.4310
F31.83623.61832.43102.4310
F41.78722.43102.43102.9003
F51.78722.43102.43102.9003

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 160.302 F2 Se1 F4 84.262
F2 Se1 F5 84.262 F3 Se1 F4 84.262
F3 Se1 F5 84.262 F4 Se1 F5 108.467
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability