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All results from a given calculation for SCTe (Carbon sulfide Telluride)

using model chemistry: wB97X-D/CEP-121G

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/CEP-121G
 hartrees
Energy at 0K-23.790229
Energy at 298.15K 
HF Energy-23.790229
Nuclear repulsion energy19.866704
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/CEP-121G
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 1330 1330 643.35 19.23 0.14 0.24
2 Σ 414 414 0.83 19.84 0.50 0.67
3 Π 312 312 4.30 0.14 0.75 0.86
3 Π 312 312 4.30 0.14 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1183.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1183.8 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/CEP-121G
B
0.04990

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/CEP-121G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.006
S2 0.000 0.000 -2.616
Te3 0.000 0.000 0.921

Atom - Atom Distances (Å)
  C1 S2 Te3
C11.60941.9274
S21.60943.5368
Te31.92743.5368

picture of Carbon sulfide Telluride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S2 C1 Te3 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/CEP-121G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.441      
2 S 0.163      
3 Te 0.277      


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 0.840 0.840
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -37.680 0.000 0.000
y 0.000 -37.680 0.000
z 0.000 0.000 -34.780
Traceless
 xyz
x -1.450 0.000 0.000
y 0.000 -1.450 0.000
z 0.000 0.000 2.900
Polar
3z2-r25.800
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 3.547 0.000 0.000
y 0.000 3.547 0.000
z 0.000 0.000 19.322


<r2> (average value of r2) Å2
<r2> 73.127
(<r2>)1/2 8.551