return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for SeF2 (Selenium difluoride)

using model chemistry: B3LYPultrafine/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 B3LYPultrafine/6-31G*
 hartrees
Energy at 0K-2599.006221
Energy at 298.15K 
HF Energy-2599.006221
Nuclear repulsion energy201.291863
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 B3LYPultrafine/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 719 689 36.67 9.59 0.15 0.26
2 A1 254 243 5.10 1.43 0.71 0.83
3 B2 704 674 72.87 5.95 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 838.1 cm-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 802.9 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 B3LYPultrafine/6-31G*
ABC
0.49581 0.25462 0.16823

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYPultrafine/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.398
F2 0.000 1.320 -0.751
F3 0.000 -1.320 -0.751

Atom - Atom Distances (Å)
  Se1 F2 F3
Se11.75001.7500
F21.75002.6400
F31.75002.6400

picture of Selenium difluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Se1 F3 97.923
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Se 0.688      
2 F -0.344      
3 F -0.344      


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 1.883 1.883
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -28.091 0.000 0.000
y 0.000 -27.921 0.000
z 0.000 0.000 -25.852
Traceless
 xyz
x -1.205 0.000 0.000
y 0.000 -0.950 0.000
z 0.000 0.000 2.154
Polar
3z2-r24.309
x2-y2-0.170
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.433 0.000 0.000
y 0.000 3.630 0.000
z 0.000 0.000 3.090


<r2> (average value of r2) Å2
<r2> 63.946
(<r2>)1/2 7.997