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

using model chemistry: HSEh1PBE/3-21G*

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/3-21G*
 hartrees
Energy at 0K-2824.154362
Energy at 298.15K-2824.152140
HF Energy-2824.154362
Nuclear repulsion energy184.734864
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/3-21G*
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 1516 1455 586.21      
2 Σ 530 509 0.18      
3 Π 375 360 4.06      
3 Π 375 360 4.06      

Unscaled Zero Point Vibrational Energy (zpe) 1397.8 cm-1
Scaled (by 0.9599) Zero Point Vibrational Energy (zpe) 1341.7 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 HSEh1PBE/3-21G*
B
0.06797

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/3-21G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.588
S2 0.000 0.000 -2.141
Se3 0.000 0.000 1.111

Atom - Atom Distances (Å)
  C1 S2 Se3
C11.55341.6993
S21.55343.2527
Se31.69933.2527

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/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.172      
2 S 0.154      
3 Se 0.018      


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 0.390 0.390
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -36.694 0.000 0.000
y 0.000 -36.694 0.000
z 0.000 0.000 -32.751
Traceless
 xyz
x -1.971 0.000 0.000
y 0.000 -1.971 0.000
z 0.000 0.000 3.942
Polar
3z2-r27.884
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 3.377 0.000 0.000
y 0.000 3.377 0.000
z 0.000 0.000 14.023


<r2> (average value of r2) Å2
<r2> 139.528
(<r2>)1/2 11.812