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

using model chemistry: MP3/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP3/6-31G*
 hartrees
Energy at 0K-2796.073427
Energy at 298.15K 
HF Energy-2795.249336
Nuclear repulsion energy475.389967
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 MP3/6-31G*
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 800 751 52.39      
2 A1 636 597 0.06      
3 A1 385 361 35.76      
4 A1 171 161 0.90      
5 A2 381 358 0.00      
6 B1 802 753 91.49      
7 B1 258 242 14.47      
8 B2 694 651 313.03      
9 B2 418 393 17.51      

Unscaled Zero Point Vibrational Energy (zpe) 2272.9 cm-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 2133.3 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 MP3/6-31G*
ABC
0.17625 0.11415 0.09236

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.328
F2 0.000 1.757 0.128
F3 0.000 -1.757 0.128
F4 1.310 0.000 -0.747
F5 -1.310 0.000 -0.747

Atom - Atom Distances (Å)
  Se1 F2 F3 F4 F5
Se11.76831.76831.69521.6952
F21.76833.51382.36002.3600
F31.76833.51382.36002.3600
F41.69522.36002.36002.6208
F51.69522.36002.36002.6208

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 166.982 F2 Se1 F4 85.876
F2 Se1 F5 85.876 F3 Se1 F4 85.876
F3 Se1 F5 85.876 F4 Se1 F5 101.245
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability