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

using model chemistry: B2PLYP/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 B2PLYP/6-311G**
 hartrees
Energy at 0K-2837.225285
Energy at 298.15K-2837.223004
HF Energy-2837.087009
Nuclear repulsion energy183.845228
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/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 1460 1460 576.87      
2 Σ 513 513 0.25      
3 Π 350 350 5.21      
3 Π 350 350 5.21      

Unscaled Zero Point Vibrational Energy (zpe) 1336.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1336.5 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 B2PLYP/6-311G**
B
0.06731

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/6-311G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.590
S2 0.000 0.000 -2.152
Se3 0.000 0.000 1.117

Atom - Atom Distances (Å)
  C1 S2 Se3
C11.56201.7067
S21.56203.2687
Se31.70673.2687

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 B2PLYP/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.203      
2 S 0.132      
3 Se 0.071      


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 0.044 0.044
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -37.276 0.000 0.000
y 0.000 -37.276 0.000
z 0.000 0.000 -33.398
Traceless
 xyz
x -1.939 0.000 0.000
y 0.000 -1.939 0.000
z 0.000 0.000 3.878
Polar
3z2-r27.756
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 3.627 0.000 0.000
y 0.000 3.627 0.000
z 0.000 0.000 15.585


<r2> (average value of r2) Å2
<r2> 141.058
(<r2>)1/2 11.877