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

using model chemistry: wB97X-D/STO-3G

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/STO-3G
 hartrees
Energy at 0K-6980.842180
Energy at 298.15K 
HF Energy-6980.842180
Nuclear repulsion energy251.152174
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/STO-3G
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 1628 1628 424.84 6.30 0.15 0.26
2 Σ 449 449 6.03 12.17 0.34 0.51
3 Π 356 356 0.23 0.10 0.75 0.86
3 Π 356 356 0.23 0.10 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1394.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1394.8 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/STO-3G
B
0.05388

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/STO-3G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.970
S2 0.000 0.000 -2.517
Te3 0.000 0.000 0.886

Atom - Atom Distances (Å)
  C1 S2 Te3
C11.54751.8559
S21.54753.4034
Te31.85593.4034

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/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.320      
2 S 0.227      
3 Te 0.093      


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 -1.876 1.876
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -41.744 0.000 0.000
y 0.000 -41.744 0.000
z 0.000 0.000 -40.629
Traceless
 xyz
x -0.558 0.000 0.000
y 0.000 -0.558 0.000
z 0.000 0.000 1.116
Polar
3z2-r22.232
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 1.264 0.000 0.000
y 0.000 1.264 0.000
z 0.000 0.000 10.279


<r2> (average value of r2) Å2
<r2> 173.702
(<r2>)1/2 13.180