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

using model chemistry: HSEh1PBE/daug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at HSEh1PBE/daug-cc-pVTZ
 hartrees
Energy at 0K-2600.859318
Energy at 298.15K 
HF Energy-2600.859318
Nuclear repulsion energy203.197247
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 HSEh1PBE/daug-cc-pVTZ
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 713 713 56.48 10.30 0.26 0.42
2 A1 262 262 4.58 1.04 0.71 0.83
3 B2 683 683 101.75 6.40 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 828.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 828.8 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 HSEh1PBE/daug-cc-pVTZ
ABC
0.49038 0.26472 0.17192

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/daug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.400
F2 0.000 1.295 -0.755
F3 0.000 -1.295 -0.755

Atom - Atom Distances (Å)
  Se1 F2 F3
Se11.73521.7352
F21.73522.5892
F31.73522.5892

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 96.505
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/daug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Se 1.411      
2 F -0.705      
3 F -0.705      


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 1.875 1.875
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -28.813 0.000 0.000
y 0.000 -28.772 0.000
z 0.000 0.000 -26.838
Traceless
 xyz
x -1.008 0.000 0.000
y 0.000 -0.947 0.000
z 0.000 0.000 1.955
Polar
3z2-r23.909
x2-y2-0.041
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.137 0.000 0.000
y 0.000 4.673 0.000
z 0.000 0.000 4.309


<r2> (average value of r2) Å2
<r2> 63.454
(<r2>)1/2 7.966