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

using model chemistry: B2PLYP=FULLultrafine/TZVP

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/TZVP
 hartrees
Energy at 0K-2800.425818
Energy at 298.15K 
HF Energy-2800.025752
Nuclear repulsion energy467.885343
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/TZVP
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 700 700 59.28 16.37 0.00 0.01
2 A1 542 542 1.42 13.76 0.49 0.66
3 A1 346 346 29.80 1.69 0.42 0.59
4 A1 163 163 1.29 0.72 0.71 0.83
5 A2 352 352 0.00 2.00 0.75 0.86
6 B1 682 682 109.36 5.89 0.75 0.86
7 B1 233 233 14.83 0.04 0.75 0.86
8 B2 593 593 357.84 0.87 0.75 0.86
9 B2 389 389 11.36 1.44 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2000.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2000.2 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/TZVP
ABC
0.17252 0.10866 0.08978

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.325
F2 0.000 1.796 0.166
F3 0.000 -1.796 0.166
F4 1.310 0.000 -0.780
F5 -1.310 0.000 -0.780

Atom - Atom Distances (Å)
  Se1 F2 F3 F4 F5
Se11.80331.80331.71321.7132
F21.80333.59262.41612.4161
F31.80333.59262.41612.4161
F41.71322.41612.41612.6193
F51.71322.41612.41612.6193

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 169.930 F2 Se1 F4 86.756
F2 Se1 F5 86.756 F3 Se1 F4 86.756
F3 Se1 F5 86.756 F4 Se1 F5 99.711
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability