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

using model chemistry: MP2=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 MP2=FULL/cc-pVDZ
 hartrees
Energy at 0K-2798.408809
Energy at 298.15K 
HF Energy-2797.471852
Nuclear repulsion energy468.004725
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 MP2=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 750 713 54.80 12.47 0.00 0.00
2 A1 610 580 1.28 11.41 0.51 0.67
3 A1 365 347 35.66 1.08 0.52 0.69
4 A1 169 161 0.64 0.52 0.72 0.84
5 A2 359 341 0.00 1.93 0.75 0.86
6 B1 743 706 96.29 4.96 0.75 0.86
7 B1 245 233 14.99 0.05 0.75 0.86
8 B2 698 663 308.66 0.75 0.75 0.86
9 B2 395 376 18.02 1.43 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2166.6 cm-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 2059.1 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 MP2=FULL/cc-pVDZ
ABC
0.16984 0.11027 0.08982

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.325
F2 0.000 1.782 0.162
F3 0.000 -1.782 0.162
F4 1.328 0.000 -0.775
F5 -1.328 0.000 -0.775

Atom - Atom Distances (Å)
  Se1 F2 F3 F4 F5
Se11.78941.78941.72471.7247
F21.78943.56392.41192.4119
F31.78943.56392.41192.4119
F41.72472.41192.41192.6564
F51.72472.41192.41192.6564

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 169.520 F2 Se1 F4 86.660
F2 Se1 F5 86.660 F3 Se1 F4 86.660
F3 Se1 F5 86.660 F4 Se1 F5 100.725
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability