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

using model chemistry: M06-2X/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 M06-2X/STO-3G
 hartrees
Energy at 0K-6980.891431
Energy at 298.15K 
HF Energy-6980.891431
Nuclear repulsion energy251.306758
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 M06-2X/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 1648 1648 446.68 7.05 0.14 0.25
2 Σ 463 463 5.10 11.95 0.34 0.51
3 Π 340 340 0.39 0.16 0.75 0.86
3 Π 340 340 0.39 0.16 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1395.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1395.1 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 M06-2X/STO-3G
B
0.05399

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/STO-3G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.973
S2 0.000 0.000 -2.514
Te3 0.000 0.000 0.886

Atom - Atom Distances (Å)
  C1 S2 Te3
C11.54051.8590
S21.54053.3994
Te31.85903.3994

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 M06-2X/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.320      
2 S 0.228      
3 Te 0.092      


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 -1.908 1.908
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -41.755 0.000 0.000
y 0.000 -41.755 0.000
z 0.000 0.000 -40.555
Traceless
 xyz
x -0.600 0.000 0.000
y 0.000 -0.600 0.000
z 0.000 0.000 1.199
Polar
3z2-r22.398
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 1.266 0.000 0.000
y 0.000 1.266 0.000
z 0.000 0.000 10.286


<r2> (average value of r2) Å2
<r2> 173.407
(<r2>)1/2 13.168