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

using model chemistry: wB97X-D/LANL2DZ

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 wB97X-D/LANL2DZ
 hartrees
Energy at 0K-57.391464
Energy at 298.15K-57.389106
HF Energy-57.391464
Nuclear repulsion energy28.858234
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 wB97X-D/LANL2DZ
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 1424 1424 584.12      
2 Σ 497 497 0.27      
3 Π 327 327 5.20      
3 Π 327 327 5.20      

Unscaled Zero Point Vibrational Energy (zpe) 1287.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1287.0 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 wB97X-D/LANL2DZ
B
0.06593

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/LANL2DZ

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 -2.177
Se3 0.000 0.000 1.127

Atom - Atom Distances (Å)
  C1 S2 Se3
C11.59271.7113
S21.59273.3041
Se31.71133.3041

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 wB97X-D/LANL2DZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.336      
2 S 0.207      
3 Se 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 0.435 0.435
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -32.773 0.000 0.000
y 0.000 -32.773 0.000
z 0.000 0.000 -31.476
Traceless
 xyz
x -0.649 0.000 0.000
y 0.000 -0.649 0.000
z 0.000 0.000 1.297
Polar
3z2-r22.595
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 2.050 0.000 0.000
y 0.000 2.050 0.000
z 0.000 0.000 14.851


<r2> (average value of r2) Å2
<r2> 58.300
(<r2>)1/2 7.635