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

using model chemistry: B2PLYP=FULL/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 B2PLYP=FULL/cc-pVDZ
 hartrees
Energy at 0K-2800.147371
Energy at 298.15K 
HF Energy-2799.839604
Nuclear repulsion energy465.837730
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/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 730 699 51.63 14.14 0.00 0.00
2 A1 596 572 1.28 11.67 0.51 0.67
3 A1 347 332 31.12 1.16 0.49 0.66
4 A1 161 155 0.66 0.58 0.72 0.83
5 A2 342 328 0.00 1.99 0.75 0.86
6 B1 723 693 91.08 5.51 0.75 0.86
7 B1 232 223 13.82 0.04 0.75 0.86
8 B2 679 651 292.10 0.70 0.75 0.86
9 B2 379 363 14.42 1.45 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2094.7 cm-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 2007.7 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 B2PLYP=FULL/cc-pVDZ
ABC
0.16837 0.10899 0.08913

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.326
F2 0.000 1.791 0.167
F3 0.000 -1.791 0.167
F4 1.331 0.000 -0.783
F5 -1.331 0.000 -0.783

Atom - Atom Distances (Å)
  Se1 F2 F3 F4 F5
Se11.79781.79781.73261.7326
F21.79783.58152.42512.4251
F31.79783.58152.42512.4251
F41.73262.42512.42512.6616
F51.73262.42512.42512.6616

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 169.858 F2 Se1 F4 86.756
F2 Se1 F5 86.756 F3 Se1 F4 86.756
F3 Se1 F5 86.756 F4 Se1 F5 100.371
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability