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: HSEh1PBE/TZVP

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 HSEh1PBE/TZVP
 hartrees
Energy at 0K-2861.298321
Energy at 298.15K-2861.296451
HF Energy-2861.298321
Nuclear repulsion energy142.335531
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/TZVP
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 435 418 24.49      

Unscaled Zero Point Vibrational Energy (zpe) 217.6 cm-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 208.9 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 HSEh1PBE/TZVP
B
0.15008

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/TZVP

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.716
Cl2 0.000 0.000 -1.433

Atom - Atom Distances (Å)
  Se1 Cl2
Se12.1489
Cl22.1489

picture of Selenium monochloride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Se 0.089      
2 Cl -0.089      


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 0.825 0.825
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -32.802 0.000 0.000
y 0.000 -29.656 0.000
z 0.000 0.000 -28.366
Traceless
 xyz
x -3.791 0.000 0.000
y 0.000 0.928 0.000
z 0.000 0.000 2.863
Polar
3z2-r25.726
x2-y2-3.146
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.536 0.000 0.000
y 0.000 2.518 0.000
z 0.000 0.000 7.073


<r2> (average value of r2) Å2
<r2> 71.244
(<r2>)1/2 8.441