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

using model chemistry: MP2=FULL/STO-3G

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/STO-3G
 hartrees
Energy at 0K-2765.561454
Energy at 298.15K 
HF Energy-2765.443990
Nuclear repulsion energy453.432776
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/STO-3G
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 639 568 0.28 12.64 0.05 0.09
2 A1 597 531 0.00 6.15 0.75 0.86
3 A1 302 268 20.02 1.17 0.61 0.76
4 A1 128 114 0.00 0.34 0.75 0.86
5 A2 366 326 0.00 4.01 0.75 0.86
6 B1 700 622 20.94 1.17 0.75 0.86
7 B1 337 299 15.55 0.34 0.75 0.86
8 B2 700 622 21.01 1.17 0.75 0.86
9 B2 337 300 15.54 0.34 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2053.1 cm-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 1825.0 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/STO-3G
ABC
0.13313 0.13308 0.07906

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/STO-3G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.369
F2 0.000 1.675 -0.348
F3 0.000 -1.675 -0.348
F4 1.675 0.000 -0.349
F5 -1.675 0.000 -0.349

Atom - Atom Distances (Å)
  Se1 F2 F3 F4 F5
Se11.82211.82211.82221.8222
F21.82213.35062.36902.3690
F31.82213.35062.36902.3690
F41.82222.36902.36903.3498
F51.82222.36902.36903.3498

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 133.693 F2 Se1 F4 81.091
F2 Se1 F5 81.091 F3 Se1 F4 81.091
F3 Se1 F5 81.091 F4 Se1 F5 133.609
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability