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

using model chemistry: B2PLYP=FULL/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 B2PLYP=FULL/6-311G*
 hartrees
Energy at 0K-2800.377344
Energy at 298.15K 
HF Energy-2799.920011
Nuclear repulsion energy463.593849
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=FULL/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 687 687 50.51 14.48 0.00 0.01
2 A1 558 558 1.55 11.82 0.52 0.69
3 A1 336 336 28.76 1.39 0.42 0.59
4 A1 154 154 0.96 0.58 0.70 0.82
5 A2 332 332 0.00 2.13 0.75 0.86
6 B1 673 673 89.74 5.29 0.75 0.86
7 B1 221 221 13.37 0.05 0.75 0.86
8 B2 635 635 293.65 0.81 0.75 0.86
9 B2 369 369 11.81 1.48 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1982.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1982.5 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=FULL/6-311G*
ABC
0.16749 0.10767 0.08811

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.326
F2 0.000 1.804 0.168
F3 0.000 -1.804 0.168
F4 1.335 0.000 -0.785
F5 -1.335 0.000 -0.785

Atom - Atom Distances (Å)
  Se1 F2 F3 F4 F5
Se11.81061.81061.73681.7368
F21.81063.60752.43802.4380
F31.81063.60752.43802.4380
F41.73682.43802.43802.6696
F51.73682.43802.43802.6696

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 169.993 F2 Se1 F4 86.801
F2 Se1 F5 86.801 F3 Se1 F4 86.801
F3 Se1 F5 86.801 F4 Se1 F5 100.445
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability