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 SCSe (Carbon sulfide selenide)

using model chemistry: wB97X-D/6-31G**

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/6-31G**
 hartrees
Energy at 0K-2835.639429
Energy at 298.15K-2835.637244
HF Energy-2835.639429
Nuclear repulsion energy185.751083
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/6-31G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 Σ 1517 1517 761.07      
2 Σ 549 549 0.01      
3 Π 387 387 2.15      
3 Π 387 387 2.15      

Unscaled Zero Point Vibrational Energy (zpe) 1419.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1419.2 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/6-31G**
B
0.06866

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-31G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.578
S2 0.000 0.000 -2.132
Se3 0.000 0.000 1.105

Atom - Atom Distances (Å)
  C1 S2 Se3
C11.55341.6836
S21.55343.2371
Se31.68363.2371

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/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.048      
2 S 0.023      
3 Se -0.071      


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 0.296 0.296
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -36.494 0.000 0.000
y 0.000 -36.494 0.000
z 0.000 0.000 -33.322
Traceless
 xyz
x -1.586 0.000 0.000
y 0.000 -1.586 0.000
z 0.000 0.000 3.172
Polar
3z2-r26.344
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 3.728 0.000 0.000
y 0.000 3.728 0.000
z 0.000 0.000 14.552


<r2> (average value of r2) Å2
<r2> 138.388
(<r2>)1/2 11.764