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

using model chemistry: B2PLYP/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 B2PLYP/3-21G*
 hartrees
Energy at 0K-7019.261202
Energy at 298.15K 
HF Energy-7019.138185
Nuclear repulsion energy242.340243
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 B2PLYP/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 1401 1401 545.73 2.31 0.71 0.83
2 Σ 421 421 0.43 30.50 0.28 0.44
3 Π 317 317 7.42 0.31 0.75 0.86
3 Π 317 317 7.42 0.31 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1227.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1227.6 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 B2PLYP/3-21G*
B
0.05038

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/3-21G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.035
S2 0.000 0.000 -2.596
Te3 0.000 0.000 0.918

Atom - Atom Distances (Å)
  C1 S2 Te3
C11.56061.9537
S21.56063.5143
Te31.95373.5143

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 B2PLYP/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.290      
2 S 0.142      
3 Te 0.148      


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 0.336 0.336
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -47.301 0.000 0.000
y 0.000 -47.301 0.000
z 0.000 0.000 -41.996
Traceless
 xyz
x -2.652 0.000 0.000
y 0.000 -2.652 0.000
z 0.000 0.000 5.304
Polar
3z2-r210.609
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 4.891 0.000 0.000
y 0.000 4.891 0.000
z 0.000 0.000 18.551


<r2> (average value of r2) Å2
<r2> 186.525
(<r2>)1/2 13.657