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

using model chemistry: wB97X-D/Def2TZVPP

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/Def2TZVPP
 hartrees
Energy at 0K-2837.905894
Energy at 298.15K-2837.903673
HF Energy-2837.905894
Nuclear repulsion energy185.704901
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/Def2TZVPP
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 1416 793.04      
2 Σ 535 511 0.64      
3 Π 372 355 4.55      
3 Π 372 355 4.55      

Unscaled Zero Point Vibrational Energy (zpe) 1380.6 cm-1
Scaled (by 0.9552) Zero Point Vibrational Energy (zpe) 1318.7 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/Def2TZVPP
B
0.06870

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/Def2TZVPP

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.587
S2 0.000 0.000 -2.129
Se3 0.000 0.000 1.106

Atom - Atom Distances (Å)
  C1 S2 Se3
C11.54291.6922
S21.54293.2351
Se31.69223.2351

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/Def2TZVPP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.000      
2 S -0.053      
3 Se 0.053      


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 -0.029 0.029
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -36.725 0.000 0.000
y 0.000 -36.725 0.000
z 0.000 0.000 -32.653
Traceless
 xyz
x -2.036 0.000 0.000
y 0.000 -2.036 0.000
z 0.000 0.000 4.073
Polar
3z2-r28.145
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 5.055 0.000 0.000
y 0.000 5.055 0.000
z 0.000 0.000 15.620


<r2> (average value of r2) Å2
<r2> 138.270
(<r2>)1/2 11.759