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

using model chemistry: HF/6-31G(2df,p)

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 HF/6-31G(2df,p)
 hartrees
Energy at 0K-2833.124674
Energy at 298.15K-2833.122568
HF Energy-2833.124674
Nuclear repulsion energy187.300187
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 HF/6-31G(2df,p)
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 1549 1403 1377.92      
2 Σ 568 515 1.26      
3 Π 418 379 1.66      
3 Π 418 379 1.66      

Unscaled Zero Point Vibrational Energy (zpe) 1476.9 cm-1
Scaled (by 0.9055) Zero Point Vibrational Energy (zpe) 1337.3 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 HF/6-31G(2df,p)
B
0.06987

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/6-31G(2df,p)

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.580
S2 0.000 0.000 -2.112
Se3 0.000 0.000 1.096

Atom - Atom Distances (Å)
  C1 S2 Se3
C11.53141.6765
S21.53143.2079
Se31.67653.2079

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 HF/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.071      
2 S -0.085      
3 Se 0.014      


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 -0.184 0.184
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -37.251 0.000 0.000
y 0.000 -37.251 0.000
z 0.000 0.000 -33.210
Traceless
 xyz
x -2.020 0.000 0.000
y 0.000 -2.020 0.000
z 0.000 0.000 4.040
Polar
3z2-r28.080
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 4.844 0.000 0.000
y 0.000 4.844 0.000
z 0.000 0.000 14.681


<r2> (average value of r2) Å2
<r2> 136.653
(<r2>)1/2 11.690