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 SeCl (Selenium monochloride)

using model chemistry: B3PW91/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 2Π
Energy calculated at B3PW91/6-31G(2df,p)
 hartrees
Energy at 0K-2859.634045
Energy at 298.15K-2859.632206
HF Energy-2859.634045
Nuclear repulsion energy145.087175
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 B3PW91/6-31G(2df,p)
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σ 473 455 20.17      

Unscaled Zero Point Vibrational Energy (zpe) 236.6 cm-1
Scaled (by 0.9614) Zero Point Vibrational Energy (zpe) 227.5 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 B3PW91/6-31G(2df,p)
B
0.15593

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-31G(2df,p)

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.703
Cl2 0.000 0.000 -1.405

Atom - Atom Distances (Å)
  Se1 Cl2
Se12.1081
Cl22.1081

picture of Selenium monochloride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Se 0.130      
2 Cl -0.130      


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 0.558 0.558
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -32.116 0.000 0.000
y 0.000 -29.363 0.000
z 0.000 0.000 -27.997
Traceless
 xyz
x -3.436 0.000 0.000
y 0.000 0.693 0.000
z 0.000 0.000 2.743
Polar
3z2-r25.485
x2-y2-2.753
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.083 0.000 0.000
y 0.000 3.852 0.000
z 0.000 0.000 7.523


<r2> (average value of r2) Å2
<r2> 68.997
(<r2>)1/2 8.306