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

using model chemistry: BLYP/6-311G**

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 BLYP/6-311G**
 hartrees
Energy at 0K-2837.868463
Energy at 298.15K-2837.866141
HF Energy-2837.868463
Nuclear repulsion energy182.514663
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 BLYP/6-311G**
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 1399 1394 495.48      
2 Σ 493 491 0.19      
3 Π 339 338 5.69      
3 Π 339 338 5.69      

Unscaled Zero Point Vibrational Energy (zpe) 1285.7 cm-1
Scaled (by 0.9961) Zero Point Vibrational Energy (zpe) 1280.7 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 BLYP/6-311G**
B
0.06633

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/6-311G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.594
S2 0.000 0.000 -2.168
Se3 0.000 0.000 1.125

Atom - Atom Distances (Å)
  C1 S2 Se3
C11.57391.7187
S21.57393.2927
Se31.71873.2927

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 BLYP/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.185      
2 S 0.119      
3 Se 0.066      


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 0.194 0.194
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -37.192 0.000 0.000
y 0.000 -37.192 0.000
z 0.000 0.000 -33.334
Traceless
 xyz
x -1.929 0.000 0.000
y 0.000 -1.929 0.000
z 0.000 0.000 3.858
Polar
3z2-r27.716
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 3.696 0.000 0.000
y 0.000 3.696 0.000
z 0.000 0.000 15.360


<r2> (average value of r2) Å2
<r2> 142.752
(<r2>)1/2 11.948