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

using model chemistry: B1B95/6-311G**

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 B1B95/6-311G**
 hartrees
Energy at 0K-2838.191895
Energy at 298.15K-2838.189653
HF Energy-2838.191895
Nuclear repulsion energy185.405502
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 B1B95/6-311G**
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 1495 1435 692.27      
2 Σ 532 511 0.44      
3 Π 361 347 4.54      
3 Π 361 347 4.54      

Unscaled Zero Point Vibrational Energy (zpe) 1374.4 cm-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 1319.5 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 B1B95/6-311G**
B
0.06845

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/6-311G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.584
S2 0.000 0.000 -2.134
Se3 0.000 0.000 1.107

Atom - Atom Distances (Å)
  C1 S2 Se3
C11.54971.6917
S21.54973.2414
Se31.69173.2414

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 B1B95/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.179      
2 S 0.121      
3 Se 0.058      


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 0.108 0.108
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -36.846 0.000 0.000
y 0.000 -36.846 0.000
z 0.000 0.000 -32.943
Traceless
 xyz
x -1.951 0.000 0.000
y 0.000 -1.951 0.000
z 0.000 0.000 3.902
Polar
3z2-r27.805
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 3.649 0.000 0.000
y 0.000 3.649 0.000
z 0.000 0.000 14.965


<r2> (average value of r2) Å2
<r2> 138.807
(<r2>)1/2 11.782