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All results from a given calculation for SCSe (Carbon sulfide selenide)

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 1Σ
Energy calculated at HSEh1PBE/TZVP
 hartrees
Energy at 0K-2837.390972
Energy at 298.15K-2837.388724
HF Energy-2837.390972
Nuclear repulsion energy184.994952
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 1483 1424 623.15      
2 Σ 529 507 0.42      
3 Π 360 346 5.94      
3 Π 360 346 5.94      

Unscaled Zero Point Vibrational Energy (zpe) 1365.6 cm-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 1311.1 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
0.06813

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)
C1 0.000 0.000 -0.584
S2 0.000 0.000 -2.139
Se3 0.000 0.000 1.110

Atom - Atom Distances (Å)
  C1 S2 Se3
C11.55491.6942
S21.55493.2490
Se31.69423.2490

picture of Carbon sulfide selenide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S2 C1 Se3 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.096      
2 S 0.004      
3 Se 0.092      


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 0.144 0.144
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -36.820 0.000 0.000
y 0.000 -36.820 0.000
z 0.000 0.000 -32.999
Traceless
 xyz
x -1.911 0.000 0.000
y 0.000 -1.911 0.000
z 0.000 0.000 3.821
Polar
3z2-r27.642
x2-y20.000
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.919 0.000 0.000
y 0.000 3.919 0.000
z 0.000 0.000 15.359


<r2> (average value of r2) Å2
<r2> 139.348
(<r2>)1/2 11.805