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

using model chemistry: B3LYP/6-31G

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 B3LYP/6-31G
 hartrees
Energy at 0K-2835.404133
Energy at 298.15K-2835.401841
HF Energy-2835.404133
Nuclear repulsion energy181.989926
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 B3LYP/6-31G
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 1429 1374 463.62      
2 Σ 493 475 0.01      
3 Π 356 343 3.27      
3 Π 356 343 3.27      

Unscaled Zero Point Vibrational Energy (zpe) 1317.0 cm-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 1267.0 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 B3LYP/6-31G
B
0.06582

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-31G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.581
S2 0.000 0.000 -2.179
Se3 0.000 0.000 1.128

Atom - Atom Distances (Å)
  C1 S2 Se3
C11.59881.7087
S21.59883.3075
Se31.70873.3075

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 B3LYP/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.481      
2 S 0.183      
3 Se 0.299      


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 0.502 0.502
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -36.788 0.000 0.000
y 0.000 -36.788 0.000
z 0.000 0.000 -35.675
Traceless
 xyz
x -0.557 0.000 0.000
y 0.000 -0.557 0.000
z 0.000 0.000 1.114
Polar
3z2-r22.228
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 2.651 0.000 0.000
y 0.000 2.651 0.000
z 0.000 0.000 14.415


<r2> (average value of r2) Å2
<r2> 144.032
(<r2>)1/2 12.001