return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: SVWN/cc-pVDZ

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 SVWN/cc-pVDZ
 hartrees
Energy at 0K-2833.861945
Energy at 298.15K-2833.859674
HF Energy-2833.861945
Nuclear repulsion energy184.408064
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 SVWN/cc-pVDZ
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 1497 1486 407.65      
2 Σ 525 521 0.13      
3 Π 350 347 4.15      
3 Π 350 347 4.15      

Unscaled Zero Point Vibrational Energy (zpe) 1361.2 cm-1
Scaled (by 0.9921) Zero Point Vibrational Energy (zpe) 1350.4 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 SVWN/cc-pVDZ
B
0.06767

See section I.F.4 to change rotational constant units
Geometric Data calculated at SVWN/cc-pVDZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.583
S2 0.000 0.000 -2.147
Se3 0.000 0.000 1.113

Atom - Atom Distances (Å)
  C1 S2 Se3
C11.56471.6959
S21.56473.2606
Se31.69593.2606

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 SVWN/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.058      
2 S 0.012      
3 Se 0.046      


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 0.175 0.175
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -36.296 0.000 0.000
y 0.000 -36.296 0.000
z 0.000 0.000 -32.262
Traceless
 xyz
x -2.017 0.000 0.000
y 0.000 -2.017 0.000
z 0.000 0.000 4.034
Polar
3z2-r28.069
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 3.281 0.000 0.000
y 0.000 3.281 0.000
z 0.000 0.000 14.008


<r2> (average value of r2) Å2
<r2> 139.784
(<r2>)1/2 11.823