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

using model chemistry: B2PLYP=FULL/Def2TZVPP

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/Def2TZVPP
 hartrees
Energy at 0K-2800.539470
Energy at 298.15K 
HF Energy-2800.071427
Nuclear repulsion energy472.962067
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/Def2TZVPP
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 740 740 57.74 15.28 0.00 0.01
2 A1 569 569 1.32 11.53 0.47 0.64
3 A1 361 361 28.31 1.38 0.39 0.56
4 A1 166 166 1.16 0.50 0.70 0.82
5 A2 366 366 0.00 1.65 0.75 0.86
6 B1 722 722 113.15 4.98 0.75 0.86
7 B1 242 242 13.76 0.02 0.75 0.86
8 B2 623 623 355.08 0.89 0.75 0.86
9 B2 401 401 13.56 1.20 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2094.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2094.8 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/Def2TZVPP
ABC
0.17586 0.11174 0.09148

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/Def2TZVPP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.324
F2 0.000 1.774 0.150
F3 0.000 -1.774 0.150
F4 1.304 0.000 -0.762
F5 -1.304 0.000 -0.762

Atom - Atom Distances (Å)
  Se1 F2 F3 F4 F5
Se11.78291.78291.69671.6967
F21.78293.54892.38362.3836
F31.78293.54892.38362.3836
F41.69672.38362.38362.6086
F51.69672.38362.38362.6086

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 168.843 F2 Se1 F4 86.436
F2 Se1 F5 86.436 F3 Se1 F4 86.436
F3 Se1 F5 86.436 F4 Se1 F5 100.481
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability