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

using model chemistry: B1B95/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B1B95/6-311G*
 hartrees
Energy at 0K-2801.186771
Energy at 298.15K 
HF Energy-2801.186771
Nuclear repulsion energy467.275904
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 B1B95/6-311G*
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 711 682 53.45 12.51 0.00 0.00
2 A1 572 548 1.52 10.09 0.53 0.69
3 A1 341 327 29.94 1.17 0.46 0.63
4 A1 154 148 0.85 0.49 0.72 0.84
5 A2 338 324 0.00 1.90 0.75 0.86
6 B1 694 666 94.35 4.90 0.75 0.86
7 B1 228 219 13.76 0.04 0.75 0.86
8 B2 650 623 302.45 0.80 0.75 0.86
9 B2 374 359 13.07 1.32 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2031.1 cm-1
Scaled (by 0.9586) Zero Point Vibrational Energy (zpe) 1947.0 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 B1B95/6-311G*
ABC
0.17024 0.10961 0.08952

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.328
F2 0.000 1.788 0.154
F3 0.000 -1.788 0.154
F4 1.326 0.000 -0.774
F5 -1.326 0.000 -0.774

Atom - Atom Distances (Å)
  Se1 F2 F3 F4 F5
Se11.79701.79701.72431.7243
F21.79703.57702.41192.4119
F31.79703.57702.41192.4119
F41.72432.41192.41192.6511
F51.72432.41192.41192.6511

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 168.845 F2 Se1 F4 86.436
F2 Se1 F5 86.436 F3 Se1 F4 86.436
F3 Se1 F5 86.436 F4 Se1 F5 100.479
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Se 1.302      
2 F -0.373      
3 F -0.373      
4 F -0.277      
5 F -0.277      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 2.144 2.144
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -37.282 0.000 0.000
y 0.000 -44.394 0.000
z 0.000 0.000 -35.378
Traceless
 xyz
x 2.604 0.000 0.000
y 0.000 -8.065 0.000
z 0.000 0.000 5.460
Polar
3z2-r210.921
x2-y27.113
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.746 0.000 0.000
y 0.000 4.821 0.000
z 0.000 0.000 3.002


<r2> (average value of r2) Å2
<r2> 128.461
(<r2>)1/2 11.334